1,1-difluoro-3-methylbutane;2,2-difluoro-5-methylhexane;N,3-dimethylbutanamide;N,3-dimethylbutan-1-amine;1-fluoro-2-(fluoromethyl)-3-methylbutane;1-isocyano-2-methylpropane;1-methoxy-2,3-dimethylbutane;1-methoxy-2-(methoxymethyl)-3-methylbutane;bis(1-methoxy-3-methylbutane);3-(methoxymethyl)-2,4-dimethylpentan-2-ol;2-(methoxymethyl)-3-methylbutanoic acid;2-(methoxymethyl)-3-methylbutan-1-ol;(2S)-2-methoxy-4-methylpentane;3-methylbutanamide;2-methylbutane;bis(3-methylbutan-1-ol);2-methylhexane;methyl 2-(methoxymethyl)-3-methylbutanoate;methyl 3-methylbutanoate;3-methyl-1-methylsulfanylbutane;bis(4-methylpentan-2-ol);(2S)-3-methyl-2-(trifluoromethyl)butan-1-ol;(2R)-1,1,1-trifluoro-2-(methoxymethyl)-3-methylbutane;(2S)-1,1,1-trifluoro-2-(methoxymethyl)-3-methylbutane

C171H371F15N4O27S — CID 157163932

IUPAC1,1-difluoro-3-methylbutane;2,2-difluoro-5-methylhexane;N,3-dimethylbutanamide;N,3-dimethylbutan-1-amine;1-fluoro-2-(fluoromethyl)-3-methylbutane;1-isocyano-2-methylpropane;1-methoxy-2,3-dimethylbutane;1-methoxy-2-(methoxymethyl)-3-methylbutane;bis(1-methoxy-3-methylbutane);3-(methoxymethyl)-2,4-dimethylpentan-2-ol;2-(methoxymethyl)-3-methylbutanoic acid;2-(methoxymethyl)-3-methylbutan-1-ol;(2S)-2-methoxy-4-methylpentane;3-methylbutanamide;2-methylbutane;bis(3-methylbutan-1-ol);2-methylhexane;methyl 2-(methoxymethyl)-3-methylbutanoate;methyl 3-methylbutanoate;3-methyl-1-methylsulfanylbutane;bis(4-methylpentan-2-ol);(2S)-3-methyl-2-(trifluoromethyl)butan-1-ol;(2R)-1,1,1-trifluoro-2-(methoxymethyl)-3-methylbutane;(2S)-1,1,1-trifluoro-2-(methoxymethyl)-3-methylbutane
SMILESCC(C)C(CF)CF.CC(C)CC(C)O.CC(C)CC(C)O.CC(C)CC(F)F.CC(C)CC(N)=O.CC(C)CCC(C)(F)F.CC(C)CCO.CC(C)CCO.CC(C)[C@@H](CO)C(F)(F)F.CCC(C)C.CCCCC(C)C.CNC(=O)CC(C)C.CNCCC(C)C.COC(=O)CC(C)C.COCC(C(=O)O)C(C)C.COCC(C(=O)OC)C(C)C.COCC(C(C)C)C(C)(C)O.COCC(C)C(C)C.COCC(CO)C(C)C.COCC(COC)C(C)C.COCCC(C)C.COCCC(C)C.COC[C@@H](C(C)C)C(F)(F)F.COC[C@H](C(C)C)C(F)(F)F.CO[C@@H](C)CC(C)C.CSCCC(C)C.[C-]#[N+]CC(C)C
InChIInChI=1S/C9H20O2.C8H16O3.C8H18O2.2C7H13F3O.C7H14F2.C7H14O3.C7H16O2.2C7H16O.C7H16.C6H11F3O.C6H12F2.C6H13NO.C6H15N.C6H12O2.4C6H14O.C6H14S.C5H10F2.C5H11NO.C5H9N.2C5H12O.C5H12/c1-7(2)8(6-11-5)9(3,4)10;1-6(2)7(5-10-3)8(9)11-4;1-7(2)8(5-9-3)6-10-4;2*1-5(2)6(4-11-3)7(8,9)10;1-6(2)4-5-7(3,8)9;1-5(2)6(4-10-3)7(8)9;1-6(2)7(4-8)5-9-3;1-6(2)7(3)5-8-4;1-6(2)5-7(3)8-4;1-4-5-6-7(2)3;1-4(2)5(3-10)6(7,8)9;1-5(2)6(3-7)4-8;1-5(2)4-6(8)7-3;1-6(2)4-5-7-3;1-5(2)4-6(7)8-3;2*1-6(2)4-5-7-3;2*1-5(2)4-6(3)7;1-6(2)4-5-7-3;2*1-4(2)3-5(6)7;1-5(2)4-6-3;2*1-5(2)3-4-6;1-4-5(2)3/h7-8,10H,6H2,1-5H3;6-7H,5H2,1-4H3;7-8H,5-6H2,1-4H3;2*5-6H,4H2,1-3H3;6H,4-5H2,1-3H3;5-6H,4H2,1-3H3,(H,8,9);6-8H,4-5H2,1-3H3;2*6-7H,5H2,1-4H3;7H,4-6H2,1-3H3;4-5,10H,3H2,1-2H3;5-6H,3-4H2,1-2H3;5H,4H2,1-3H3,(H,7,8);6-7H,4-5H2,1-3H3;5H,4H2,1-3H3;2*6H,4-5H2,1-3H3;2*5-7H,4H2,1-3H3;6H,4-5H2,1-3H3;4-5H,3H2,1-2H3;4H,3H2,1-2H3,(H2,6,7);5H,4H2,1-2H3;2*5-6H,3-4H2,1-2H3;5H,4H2,1-3H3/t;;;2*6-;;;;;7-;;5-;;;;;;;;;;;;;;;/m...10....0.1.............../s1
InChIKeyAMRQCPJHYWNGMV-DFRUQLJPSA-N
MW3232.89 g/mol
LogP45.34
Rot. Bonds74

About 1,1-difluoro-3-methylbutane;2,2-difluoro-5-methylhexane;N,3-dimethylbutanamide;N,3-dimethylbutan-1-amine;1-fluoro-2-(fluoromethyl)-3-methylbutane;1-isocyano-2-methylpropane;1-methoxy-2,3-dimethylbutane;1-methoxy-2-(methoxymethyl)-3-methylbutane;bis(1-methoxy-3-methylbutane);3-(methoxymethyl)-2,4-dimethylpentan-2-ol;2-(methoxymethyl)-3-methylbutanoic acid;2-(methoxymethyl)-3-methylbutan-1-ol;(2S)-2-methoxy-4-methylpentane;3-methylbutanamide;2-methylbutane;bis(3-methylbutan-1-ol);2-methylhexane;methyl 2-(methoxymethyl)-3-methylbutanoate;methyl 3-methylbutanoate;3-methyl-1-methylsulfanylbutane;bis(4-methylpentan-2-ol);(2S)-3-methyl-2-(trifluoromethyl)butan-1-ol;(2R)-1,1,1-trifluoro-2-(methoxymethyl)-3-methylbutane;(2S)-1,1,1-trifluoro-2-(methoxymethyl)-3-methylbutane

1,1-difluoro-3-methylbutane;2,2-difluoro-5-methylhexane;N,3-dimethylbutanamide;N,3-dimethylbutan-1-amine;1-fluoro-2-(fluoromethyl)-3-methylbutane;1-isocyano-2-methylpropane;1-methoxy-2,3-dimethylbutane;1-methoxy-2-(methoxymethyl)-3-methylbutane;bis(1-methoxy-3-methylbutane);3-(methoxymethyl)-2,4-dimethylpentan-2-ol;2-(methoxymethyl)-3-methylbutanoic acid;2-(methoxymethyl)-3-methylbutan-1-ol;(2S)-2-methoxy-4-methylpentane;3-methylbutanamide;2-methylbutane;bis(3-methylbutan-1-ol);2-methylhexane;methyl 2-(methoxymethyl)-3-methylbutanoate;methyl 3-methylbutanoate;3-methyl-1-methylsulfanylbutane;bis(4-methylpentan-2-ol);(2S)-3-methyl-2-(trifluoromethyl)butan-1-ol;(2R)-1,1,1-trifluoro-2-(methoxymethyl)-3-methylbutane;(2S)-1,1,1-trifluoro-2-(methoxymethyl)-3-methylbutane (PubChem CID 157163932) has the molecular formula C171H371F15N4O27S and a molecular weight of 3232.89 g/mol. Its IUPAC name is 1,1-difluoro-3-methylbutane;2,2-difluoro-5-methylhexane;N,3-dimethylbutanamide;N,3-dimethylbutan-1-amine;1-fluoro-2-(fluoromethyl)-3-methylbutane;1-isocyano-2-methylpropane;1-methoxy-2,3-dimethylbutane;1-methoxy-2-(methoxymethyl)-3-methylbutane;bis(1-methoxy-3-methylbutane);3-(methoxymethyl)-2,4-dimethylpentan-2-ol;2-(methoxymethyl)-3-methylbutanoic acid;2-(methoxymethyl)-3-methylbutan-1-ol;(2S)-2-methoxy-4-methylpentane;3-methylbutanamide;2-methylbutane;bis(3-methylbutan-1-ol);2-methylhexane;methyl 2-(methoxymethyl)-3-methylbutanoate;methyl 3-methylbutanoate;3-methyl-1-methylsulfanylbutane;bis(4-methylpentan-2-ol);(2S)-3-methyl-2-(trifluoromethyl)butan-1-ol;(2R)-1,1,1-trifluoro-2-(methoxymethyl)-3-methylbutane;(2S)-1,1,1-trifluoro-2-(methoxymethyl)-3-methylbutane.

Molecular Properties

Compound Name1,1-difluoro-3-methylbutane;2,2-difluoro-5-methylhexane;N,3-dimethylbutanamide;N,3-dimethylbutan-1-amine;1-fluoro-2-(fluoromethyl)-3-methylbutane;1-isocyano-2-methylpropane;1-methoxy-2,3-dimethylbutane;1-methoxy-2-(methoxymethyl)-3-methylbutane;bis(1-methoxy-3-methylbutane);3-(methoxymethyl)-2,4-dimethylpentan-2-ol;2-(methoxymethyl)-3-methylbutanoic acid;2-(methoxymethyl)-3-methylbutan-1-ol;(2S)-2-methoxy-4-methylpentane;3-methylbutanamide;2-methylbutane;bis(3-methylbutan-1-ol);2-methylhexane;methyl 2-(methoxymethyl)-3-methylbutanoate;methyl 3-methylbutanoate;3-methyl-1-methylsulfanylbutane;bis(4-methylpentan-2-ol);(2S)-3-methyl-2-(trifluoromethyl)butan-1-ol;(2R)-1,1,1-trifluoro-2-(methoxymethyl)-3-methylbutane;(2S)-1,1,1-trifluoro-2-(methoxymethyl)-3-methylbutane
PubChem CID157163932
Molecular FormulaC171H371F15N4O27S
Molecular Weight3232.89 g/mol
Exact Mass3230.73
IUPAC Name1,1-difluoro-3-methylbutane;2,2-difluoro-5-methylhexane;N,3-dimethylbutanamide;N,3-dimethylbutan-1-amine;1-fluoro-2-(fluoromethyl)-3-methylbutane;1-isocyano-2-methylpropane;1-methoxy-2,3-dimethylbutane;1-methoxy-2-(methoxymethyl)-3-methylbutane;bis(1-methoxy-3-methylbutane);3-(methoxymethyl)-2,4-dimethylpentan-2-ol;2-(methoxymethyl)-3-methylbutanoic acid;2-(methoxymethyl)-3-methylbutan-1-ol;(2S)-2-methoxy-4-methylpentane;3-methylbutanamide;2-methylbutane;bis(3-methylbutan-1-ol);2-methylhexane;methyl 2-(methoxymethyl)-3-methylbutanoate;methyl 3-methylbutanoate;3-methyl-1-methylsulfanylbutane;bis(4-methylpentan-2-ol);(2S)-3-methyl-2-(trifluoromethyl)butan-1-ol;(2R)-1,1,1-trifluoro-2-(methoxymethyl)-3-methylbutane;(2S)-1,1,1-trifluoro-2-(methoxymethyl)-3-methylbutane
SMILESCC(C)C(CF)CF.CC(C)CC(C)O.CC(C)CC(C)O.CC(C)CC(F)F.CC(C)CC(N)=O.CC(C)CCC(C)(F)F.CC(C)CCO.CC(C)CCO.CC(C)[C@@H](CO)C(F)(F)F.CCC(C)C.CCCCC(C)C.CNC(=O)CC(C)C.CNCCC(C)C.COC(=O)CC(C)C.COCC(C(=O)O)C(C)C.COCC(C(=O)OC)C(C)C.COCC(C(C)C)C(C)(C)O.COCC(C)C(C)C.COCC(CO)C(C)C.COCC(COC)C(C)C.COCCC(C)C.COCCC(C)C.COC[C@@H](C(C)C)C(F)(F)F.COC[C@H](C(C)C)C(F)(F)F.CO[C@@H](C)CC(C)C.CSCCC(C)C.[C-]#[N+]CC(C)C
InChIInChI=1S/C9H20O2.C8H16O3.C8H18O2.2C7H13F3O.C7H14F2.C7H14O3.C7H16O2.2C7H16O.C7H16.C6H11F3O.C6H12F2.C6H13NO.C6H15N.C6H12O2.4C6H14O.C6H14S.C5H10F2.C5H11NO.C5H9N.2C5H12O.C5H12/c1-7(2)8(6-11-5)9(3,4)10;1-6(2)7(5-10-3)8(9)11-4;1-7(2)8(5-9-3)6-10-4;2*1-5(2)6(4-11-3)7(8,9)10;1-6(2)4-5-7(3,8)9;1-5(2)6(4-10-3)7(8)9;1-6(2)7(4-8)5-9-3;1-6(2)7(3)5-8-4;1-6(2)5-7(3)8-4;1-4-5-6-7(2)3;1-4(2)5(3-10)6(7,8)9;1-5(2)6(3-7)4-8;1-5(2)4-6(8)7-3;1-6(2)4-5-7-3;1-5(2)4-6(7)8-3;2*1-6(2)4-5-7-3;2*1-5(2)4-6(3)7;1-6(2)4-5-7-3;2*1-4(2)3-5(6)7;1-5(2)4-6-3;2*1-5(2)3-4-6;1-4-5(2)3/h7-8,10H,6H2,1-5H3;6-7H,5H2,1-4H3;7-8H,5-6H2,1-4H3;2*5-6H,4H2,1-3H3;6H,4-5H2,1-3H3;5-6H,4H2,1-3H3,(H,8,9);6-8H,4-5H2,1-3H3;2*6-7H,5H2,1-4H3;7H,4-6H2,1-3H3;4-5,10H,3H2,1-2H3;5-6H,3-4H2,1-2H3;5H,4H2,1-3H3,(H,7,8);6-7H,4-5H2,1-3H3;5H,4H2,1-3H3;2*6H,4-5H2,1-3H3;2*5-7H,4H2,1-3H3;6H,4-5H2,1-3H3;4-5H,3H2,1-2H3;4H,3H2,1-2H3,(H2,6,7);5H,4H2,1-2H3;2*5-6H,3-4H2,1-2H3;5H,4H2,1-3H3/t;;;2*6-;;;;;7-;;5-;;;;;;;;;;;;;;;/m...10....0.1.............../s1
InChIKeyAMRQCPJHYWNGMV-DFRUQLJPSA-N
XLogP45.34
TPSA430.85 Ų
H-Bond Donors11
H-Bond Acceptors28
Rotatable Bonds74
Heavy Atoms218
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003232.89
LogP ≤ 545.34
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 1,1-difluoro-3-methylbutane;2,2-difluoro-5-methylhexane;N,3-dimethylbutanamide;N,3-dimethylbutan-1-amine;1-fluoro-2-(fluoromethyl)-3-methylbutane;1-isocyano-2-methylpropane;1-methoxy-2,3-dimethylbutane;1-methoxy-2-(methoxymethyl)-3-methylbutane;bis(1-methoxy-3-methylbutane);3-(methoxymethyl)-2,4-dimethylpentan-2-ol;2-(methoxymethyl)-3-methylbutanoic acid;2-(methoxymethyl)-3-methylbutan-1-ol;(2S)-2-methoxy-4-methylpentane;3-methylbutanamide;2-methylbutane;bis(3-methylbutan-1-ol);2-methylhexane;methyl 2-(methoxymethyl)-3-methylbutanoate;methyl 3-methylbutanoate;3-methyl-1-methylsulfanylbutane;bis(4-methylpentan-2-ol);(2S)-3-methyl-2-(trifluoromethyl)butan-1-ol;(2R)-1,1,1-trifluoro-2-(methoxymethyl)-3-methylbutane;(2S)-1,1,1-trifluoro-2-(methoxymethyl)-3-methylbutane with MolForge

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Related Compounds

2,3-dimethylhexane;3-methylbutan-1-ol;2-methylheptane;bis(2-methylhexane);(2R)-3-methyl-2-(2-methylsulfanylethyl)butan-1-ol;4-methylpentan-1-ol;methyl (2R)-2-propan-2-ylpentanoate;(2R)-4-methyl-2-propan-2-ylpentan-1-ol;(3R)-2-methyl-3-(trifluoromethyl)hexane;(2R)-2-propan-2-ylpentanamide;(2R)-2-propan-2-ylpentan-1-ol
CID 161488212
(2R)-N-(2-aminoethyl)-2-propan-2-ylpentanamide;(2R)-2-(cyclopropylmethyl)-3-methylbutan-1-ol;2,3-dimethylhexane;(2R)-N-(2-hydroxyethyl)-2-propan-2-ylpentanamide;(2R)-N-(2-hydroxy-2-methylpropyl)-2-propan-2-ylpentanamide;3-methylbutan-1-ol;2-methylheptane;bis(2-methylhexane);(2R)-3-methyl-2-(2-methylsulfanylethyl)butan-1-ol;4-methylpentan-1-ol;(2S)-3-methyl-2-phenylbutan-1-ol;methyl (2R)-2-propan-2-ylpentanoate;(2S,3S)-3-methyl-2-propan-2-ylpentan-1-ol;(2R)-4-methyl-2-propan-2-ylpentan-1-ol;2-(2-methylpropyl)oxolane;(3R)-2-methyl-3-(trifluoromethyl)hexane;(4R)-4-propan-2-ylheptan-3-one;(2R)-2-propan-2-ylhexan-1-ol;(2S)-2-propan-2-ylhexan-1-ol;(2R)-2-propan-2-ylpentanamide;(2S)-2-propan-2-ylpentan-1-ol;(2R)-2-propan-2-ylpentan-1-ol;2-propan-2-ylpropane-1,3-diol
CID 158625492
2-(cyclopropylmethyl)-3-methylbutan-1-ol;2,3-dimethylhexane;N-(2-hydroxyethyl)-2-propan-2-ylpentanamide;3-methylbutan-1-ol;2-methylheptane;bis(2-methylhexane);3-methyl-2-(2-methylsulfanylethyl)butan-1-ol;4-methylpentan-1-ol;3-methyl-2-phenylbutan-1-ol;methyl 2-propan-2-ylpentanoate;3-methyl-2-propan-2-ylpentan-1-ol;4-methyl-2-propan-2-ylpentan-1-ol;2-(2-methylpropyl)oxolane;4-propan-2-ylheptan-3-one;2-propan-2-ylhexan-1-ol;2-propan-2-ylpentanamide;2-propan-2-ylpentan-1-ol;2-propan-2-ylpropane-1,3-diol;1,1,1-trifluoro-3-propan-2-ylhexane
CID 161477326
4-amino-4-oxo-2-(propan-2-ylamino)butanoic acid;5-amino-5-oxo-2-(propan-2-ylamino)pentanoic acid;3-cyano-2-(propan-2-ylamino)propanoic acid;3,3-dimethyl-2-(propan-2-ylamino)butanoic acid;2-(hydroxymethyl)-2-[methyl(propan-2-yl)amino]propane-1,3-diol;3-hydroxy-3-methyl-2-(propan-2-ylamino)butanoic acid;2-(hydroxymethyl)-2-(propan-2-ylamino)propane-1,3-diol;3-hydroxy-2-(propan-2-ylamino)butanoic acid;3-hydroxy-4-(propan-2-ylamino)butanoic acid;4-hydroxy-2-(propan-2-ylamino)butanoic acid;bis(4-hydroxy-3-(propan-2-ylamino)butanoic acid);bis(3-hydroxy-2-(propan-2-ylamino)propanoic acid);methyl 2-acetamido-6-(propan-2-ylamino)hexanoate;methyl 2-methyl-2-(propan-2-ylamino)propanoate;4-methyl-2-(2-methylpropyl)pentanoic acid;2-[methyl(propan-2-yl)amino]acetic acid;3-methyl-2-(propan-2-ylamino)butanoic acid;3-methyl-3-(propan-2-ylamino)butanoic acid;2-[methyl(propan-2-yl)amino]octanoic acid;3-methyl-2-(propan-2-ylamino)pentanoic acid;2-methyl-3-(propan-2-ylamino)propanoic acid;4-methylsulfanyl-2-(propan-2-ylamino)butanoic acid;2-(propan-2-ylamino)acetic acid;2-(propan-2-ylamino)butanedioic acid;2-(propan-2-ylamino)butanoic acid;3-(propan-2-ylamino)butanoic acid;N-[2-(propan-2-ylamino)ethyl]acetamide;2-(propan-2-ylamino)pentanedioic acid;2-(propan-2-ylamino)pentanoic acid;2-(propan-2-ylamino)pent-4-enoic acid;2-(propan-2-ylamino)propanoic acid;bis(3-(propan-2-ylamino)propanoic acid);4,4,4-trifluoro-2-(propan-2-ylamino)butanoic acid;3,3,3-trifluoro-2-(propan-2-ylamino)propanoic acid
CID 162075970
1,1-difluoro-2-methylpropane;2,3-dimethylbutane;2,3-dimethylbutan-2-ol;2-methoxy-2,3-dimethylbutane;1-methoxy-3-methylbutane;2-methoxy-3-methylbutane;1-methoxy-2-methylpropane;2-methoxypropane;2-methylbutane;3-methylbutan-2-ol;3-methylbutan-2-one;3-methylbut-1-ene;methyl 2-methylpropanoate;bis(2-methylpentane);2-methylpropan-1-amine;bis(2-methylpropane);2-methylpropanoic acid;2-methylpropan-1-ol;propan-2-ol
CID 167706719
1,1-difluoro-3-methylbutane;4,4-difluoro-6-methylhept-1-ene;2,2-difluoro-5-methylhexane;3,3-difluoro-5-methylhex-1-ene;2,2-difluoro-4-methylpentane;3,3-difluoro-2-methylpentane;1,1-difluoro-4-methylpent-1-ene;2,3-dimethylbutane;2,5-dimethylhexane;2,3-dimethylpentane;2,4-dimethylpentane;2,4-dimethylpent-1-ene;1-methoxy-3-methylbutane;1-methoxy-2-methylpropane;2-methylbutane;2-methylheptane;6-methylhept-1-ene;bis(2-methylhexane);5-methylhex-1-ene;5-methylhex-1-yne;bis(2-methylpentane);4-methylpent-1-ene;4-methylpent-1-yne;2-methylpropane;propane;1,1,1-trifluoro-3-methylbutane;1,1,1-trifluoro-5-methylhexane;1,1,1-trifluoro-4-methylpentane;1,1,1-trifluoro-2-methylpropane
CID 160894567
3,3-difluoro-1-hydroxy-4,5-dimethylhexan-2-one;2,2-difluoro-4-methylpentan-1-amine;2,2-difluoro-4-methylpentane;2,2-difluoro-4-methylpentan-1-ol;2,2-difluoro-N,3,4-trimethylpentanamide;2,3-dimethylbutan-1-ol;(2S)-2-ethyl-3-methylbutan-1-ol;4-methyl-3-propan-2-ylpentanoic acid;(2S)-4-methyl-2-propan-2-ylpentan-1-ol;3-methyl-2-(trifluoromethyl)butanoic acid;6-methyl-4-(trifluoromethyl)heptan-1-ol;propan-2-yl 2,2-difluoro-3,4-dimethylpentanoate;(2R)-1,1,1-trifluoro-3-methylbutan-2-ol;(2S)-1,1,1-trifluoro-5-methylhexan-2-ol;(2R)-1,1,1-trifluoro-5-methylhexan-2-ol;(3S)-1,1,1-trifluoro-5-methylhexan-3-ol;(3R)-1,1,1-trifluoro-5-methylhexan-3-ol;(2R)-1,1,1-trifluoro-4-methylpentan-2-ol;(2S)-1,1,1-trifluoro-4-methylpentan-2-ol;1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)pentan-2-ol;4,4,4-trifluoro-2-propan-2-ylbutan-1-ol;(2S,3R)-1,1,1-trifluoro-2,3,4-trimethylpentane;2,2,3-trimethylbutan-1-ol;2,2,4-trimethylpentan-1-ol
CID 159024666
dimethyl 2-hexan-2-ylbutanedioate
CID 6430902
4-O-methyl 1-O-(3-methylbutyl) 2-butylbutanedioate
CID 150144525
(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]propanoic acid
CID 11513450
methyl 4-methyl-3-(trifluoromethyl)pentanoate
CID 59459020
2-tert-butyl-5-methoxy-3-methylpentan-1-ol
CID 116500263

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-3-methylbutane;2,2-difluoro-5-methylhexane;N,3-dimethylbutanamide;N,3-dimethylbutan-1-amine;1-fluoro-2-(fluoromethyl)-3-methylbutane;1-isocyano-2-methylpropane;1-methoxy-2,3-dimethylbutane;1-methoxy-2-(methoxymethyl)-3-methylbutane;bis(1-methoxy-3-methylbutane);3-(methoxymethyl)-2,4-dimethylpentan-2-ol;2-(methoxymethyl)-3-methylbutanoic acid;2-(methoxymethyl)-3-methylbutan-1-ol;(2S)-2-methoxy-4-methylpentane;3-methylbutanamide;2-methylbutane;bis(3-methylbutan-1-ol);2-methylhexane;methyl 2-(methoxymethyl)-3-methylbutanoate;methyl 3-methylbutanoate;3-methyl-1-methylsulfanylbutane;bis(4-methylpentan-2-ol);(2S)-3-methyl-2-(trifluoromethyl)butan-1-ol;(2R)-1,1,1-trifluoro-2-(methoxymethyl)-3-methylbutane;(2S)-1,1,1-trifluoro-2-(methoxymethyl)-3-methylbutane?
The IUPAC name of 1,1-difluoro-3-methylbutane;2,2-difluoro-5-methylhexane;N,3-dimethylbutanamide;N,3-dimethylbutan-1-amine;1-fluoro-2-(fluoromethyl)-3-methylbutane;1-isocyano-2-methylpropane;1-methoxy-2,3-dimethylbutane;1-methoxy-2-(methoxymethyl)-3-methylbutane;bis(1-methoxy-3-methylbutane);3-(methoxymethyl)-2,4-dimethylpentan-2-ol;2-(methoxymethyl)-3-methylbutanoic acid;2-(methoxymethyl)-3-methylbutan-1-ol;(2S)-2-methoxy-4-methylpentane;3-methylbutanamide;2-methylbutane;bis(3-methylbutan-1-ol);2-methylhexane;methyl 2-(methoxymethyl)-3-methylbutanoate;methyl 3-methylbutanoate;3-methyl-1-methylsulfanylbutane;bis(4-methylpentan-2-ol);(2S)-3-methyl-2-(trifluoromethyl)butan-1-ol;(2R)-1,1,1-trifluoro-2-(methoxymethyl)-3-methylbutane;(2S)-1,1,1-trifluoro-2-(methoxymethyl)-3-methylbutane (CID 157163932) is 1,1-difluoro-3-methylbutane;2,2-difluoro-5-methylhexane;N,3-dimethylbutanamide;N,3-dimethylbutan-1-amine;1-fluoro-2-(fluoromethyl)-3-methylbutane;1-isocyano-2-methylpropane;1-methoxy-2,3-dimethylbutane;1-methoxy-2-(methoxymethyl)-3-methylbutane;bis(1-methoxy-3-methylbutane);3-(methoxymethyl)-2,4-dimethylpentan-2-ol;2-(methoxymethyl)-3-methylbutanoic acid;2-(methoxymethyl)-3-methylbutan-1-ol;(2S)-2-methoxy-4-methylpentane;3-methylbutanamide;2-methylbutane;bis(3-methylbutan-1-ol);2-methylhexane;methyl 2-(methoxymethyl)-3-methylbutanoate;methyl 3-methylbutanoate;3-methyl-1-methylsulfanylbutane;bis(4-methylpentan-2-ol);(2S)-3-methyl-2-(trifluoromethyl)butan-1-ol;(2R)-1,1,1-trifluoro-2-(methoxymethyl)-3-methylbutane;(2S)-1,1,1-trifluoro-2-(methoxymethyl)-3-methylbutane.
What is the SMILES notation for 1,1-difluoro-3-methylbutane;2,2-difluoro-5-methylhexane;N,3-dimethylbutanamide;N,3-dimethylbutan-1-amine;1-fluoro-2-(fluoromethyl)-3-methylbutane;1-isocyano-2-methylpropane;1-methoxy-2,3-dimethylbutane;1-methoxy-2-(methoxymethyl)-3-methylbutane;bis(1-methoxy-3-methylbutane);3-(methoxymethyl)-2,4-dimethylpentan-2-ol;2-(methoxymethyl)-3-methylbutanoic acid;2-(methoxymethyl)-3-methylbutan-1-ol;(2S)-2-methoxy-4-methylpentane;3-methylbutanamide;2-methylbutane;bis(3-methylbutan-1-ol);2-methylhexane;methyl 2-(methoxymethyl)-3-methylbutanoate;methyl 3-methylbutanoate;3-methyl-1-methylsulfanylbutane;bis(4-methylpentan-2-ol);(2S)-3-methyl-2-(trifluoromethyl)butan-1-ol;(2R)-1,1,1-trifluoro-2-(methoxymethyl)-3-methylbutane;(2S)-1,1,1-trifluoro-2-(methoxymethyl)-3-methylbutane?
The canonical SMILES for 1,1-difluoro-3-methylbutane;2,2-difluoro-5-methylhexane;N,3-dimethylbutanamide;N,3-dimethylbutan-1-amine;1-fluoro-2-(fluoromethyl)-3-methylbutane;1-isocyano-2-methylpropane;1-methoxy-2,3-dimethylbutane;1-methoxy-2-(methoxymethyl)-3-methylbutane;bis(1-methoxy-3-methylbutane);3-(methoxymethyl)-2,4-dimethylpentan-2-ol;2-(methoxymethyl)-3-methylbutanoic acid;2-(methoxymethyl)-3-methylbutan-1-ol;(2S)-2-methoxy-4-methylpentane;3-methylbutanamide;2-methylbutane;bis(3-methylbutan-1-ol);2-methylhexane;methyl 2-(methoxymethyl)-3-methylbutanoate;methyl 3-methylbutanoate;3-methyl-1-methylsulfanylbutane;bis(4-methylpentan-2-ol);(2S)-3-methyl-2-(trifluoromethyl)butan-1-ol;(2R)-1,1,1-trifluoro-2-(methoxymethyl)-3-methylbutane;(2S)-1,1,1-trifluoro-2-(methoxymethyl)-3-methylbutane is CC(C)C(CF)CF.CC(C)CC(C)O.CC(C)CC(C)O.CC(C)CC(F)F.CC(C)CC(N)=O.CC(C)CCC(C)(F)F.CC(C)CCO.CC(C)CCO.CC(C)[C@@H](CO)C(F)(F)F.CCC(C)C.CCCCC(C)C.CNC(=O)CC(C)C.CNCCC(C)C.COC(=O)CC(C)C.COCC(C(=O)O)C(C)C.COCC(C(=O)OC)C(C)C.COCC(C(C)C)C(C)(C)O.COCC(C)C(C)C.COCC(CO)C(C)C.COCC(COC)C(C)C.COCCC(C)C.COCCC(C)C.COC[C@@H](C(C)C)C(F)(F)F.COC[C@H](C(C)C)C(F)(F)F.CO[C@@H](C)CC(C)C.CSCCC(C)C.[C-]#[N+]CC(C)C.
What is the InChIKey of 1,1-difluoro-3-methylbutane;2,2-difluoro-5-methylhexane;N,3-dimethylbutanamide;N,3-dimethylbutan-1-amine;1-fluoro-2-(fluoromethyl)-3-methylbutane;1-isocyano-2-methylpropane;1-methoxy-2,3-dimethylbutane;1-methoxy-2-(methoxymethyl)-3-methylbutane;bis(1-methoxy-3-methylbutane);3-(methoxymethyl)-2,4-dimethylpentan-2-ol;2-(methoxymethyl)-3-methylbutanoic acid;2-(methoxymethyl)-3-methylbutan-1-ol;(2S)-2-methoxy-4-methylpentane;3-methylbutanamide;2-methylbutane;bis(3-methylbutan-1-ol);2-methylhexane;methyl 2-(methoxymethyl)-3-methylbutanoate;methyl 3-methylbutanoate;3-methyl-1-methylsulfanylbutane;bis(4-methylpentan-2-ol);(2S)-3-methyl-2-(trifluoromethyl)butan-1-ol;(2R)-1,1,1-trifluoro-2-(methoxymethyl)-3-methylbutane;(2S)-1,1,1-trifluoro-2-(methoxymethyl)-3-methylbutane?
The InChIKey is AMRQCPJHYWNGMV-DFRUQLJPSA-N. The full InChI is InChI=1S/C9H20O2.C8H16O3.C8H18O2.2C7H13F3O.C7H14F2.C7H14O3.C7H16O2.2C7H16O.C7H16.C6H11F3O.C6H12F2.C6H13NO.C6H15N.C6H12O2.4C6H14O.C6H14S.C5H10F2.C5H11NO.C5H9N.2C5H12O.C5H12/c1-7(2)8(6-11-5)9(3,4)10;1-6(2)7(5-10-3)8(9)11-4;1-7(2)8(5-9-3)6-10-4;2*1-5(2)6(4-11-3)7(8,9)10;1-6(2)4-5-7(3,8)9;1-5(2)6(4-10-3)7(8)9;1-6(2)7(4-8)5-9-3;1-6(2)7(3)5-8-4;1-6(2)5-7(3)8-4;1-4-5-6-7(2)3;1-4(2)5(3-10)6(7,8)9;1-5(2)6(3-7)4-8;1-5(2)4-6(8)7-3;1-6(2)4-5-7-3;1-5(2)4-6(7)8-3;2*1-6(2)4-5-7-3;2*1-5(2)4-6(3)7;1-6(2)4-5-7-3;2*1-4(2)3-5(6)7;1-5(2)4-6-3;2*1-5(2)3-4-6;1-4-5(2)3/h7-8,10H,6H2,1-5H3;6-7H,5H2,1-4H3;7-8H,5-6H2,1-4H3;2*5-6H,4H2,1-3H3;6H,4-5H2,1-3H3;5-6H,4H2,1-3H3,(H,8,9);6-8H,4-5H2,1-3H3;2*6-7H,5H2,1-4H3;7H,4-6H2,1-3H3;4-5,10H,3H2,1-2H3;5-6H,3-4H2,1-2H3;5H,4H2,1-3H3,(H,7,8);6-7H,4-5H2,1-3H3;5H,4H2,1-3H3;2*6H,4-5H2,1-3H3;2*5-7H,4H2,1-3H3;6H,4-5H2,1-3H3;4-5H,3H2,1-2H3;4H,3H2,1-2H3,(H2,6,7);5H,4H2,1-2H3;2*5-6H,3-4H2,1-2H3;5H,4H2,1-3H3/t;;;2*6-;;;;;7-;;5-;;;;;;;;;;;;;;;/m...10....0.1.............../s1.
What are the key properties of 1,1-difluoro-3-methylbutane;2,2-difluoro-5-methylhexane;N,3-dimethylbutanamide;N,3-dimethylbutan-1-amine;1-fluoro-2-(fluoromethyl)-3-methylbutane;1-isocyano-2-methylpropane;1-methoxy-2,3-dimethylbutane;1-methoxy-2-(methoxymethyl)-3-methylbutane;bis(1-methoxy-3-methylbutane);3-(methoxymethyl)-2,4-dimethylpentan-2-ol;2-(methoxymethyl)-3-methylbutanoic acid;2-(methoxymethyl)-3-methylbutan-1-ol;(2S)-2-methoxy-4-methylpentane;3-methylbutanamide;2-methylbutane;bis(3-methylbutan-1-ol);2-methylhexane;methyl 2-(methoxymethyl)-3-methylbutanoate;methyl 3-methylbutanoate;3-methyl-1-methylsulfanylbutane;bis(4-methylpentan-2-ol);(2S)-3-methyl-2-(trifluoromethyl)butan-1-ol;(2R)-1,1,1-trifluoro-2-(methoxymethyl)-3-methylbutane;(2S)-1,1,1-trifluoro-2-(methoxymethyl)-3-methylbutane?
1,1-difluoro-3-methylbutane;2,2-difluoro-5-methylhexane;N,3-dimethylbutanamide;N,3-dimethylbutan-1-amine;1-fluoro-2-(fluoromethyl)-3-methylbutane;1-isocyano-2-methylpropane;1-methoxy-2,3-dimethylbutane;1-methoxy-2-(methoxymethyl)-3-methylbutane;bis(1-methoxy-3-methylbutane);3-(methoxymethyl)-2,4-dimethylpentan-2-ol;2-(methoxymethyl)-3-methylbutanoic acid;2-(methoxymethyl)-3-methylbutan-1-ol;(2S)-2-methoxy-4-methylpentane;3-methylbutanamide;2-methylbutane;bis(3-methylbutan-1-ol);2-methylhexane;methyl 2-(methoxymethyl)-3-methylbutanoate;methyl 3-methylbutanoate;3-methyl-1-methylsulfanylbutane;bis(4-methylpentan-2-ol);(2S)-3-methyl-2-(trifluoromethyl)butan-1-ol;(2R)-1,1,1-trifluoro-2-(methoxymethyl)-3-methylbutane;(2S)-1,1,1-trifluoro-2-(methoxymethyl)-3-methylbutane has a molecular weight of 3232.89 g/mol, XLogP of 45.34, 74 rotatable bonds, 11 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-3-methylbutane;2,2-difluoro-5-methylhexane;N,3-dimethylbutanamide;N,3-dimethylbutan-1-amine;1-fluoro-2-(fluoromethyl)-3-methylbutane;1-isocyano-2-methylpropane;1-methoxy-2,3-dimethylbutane;1-methoxy-2-(methoxymethyl)-3-methylbutane;bis(1-methoxy-3-methylbutane);3-(methoxymethyl)-2,4-dimethylpentan-2-ol;2-(methoxymethyl)-3-methylbutanoic acid;2-(methoxymethyl)-3-methylbutan-1-ol;(2S)-2-methoxy-4-methylpentane;3-methylbutanamide;2-methylbutane;bis(3-methylbutan-1-ol);2-methylhexane;methyl 2-(methoxymethyl)-3-methylbutanoate;methyl 3-methylbutanoate;3-methyl-1-methylsulfanylbutane;bis(4-methylpentan-2-ol);(2S)-3-methyl-2-(trifluoromethyl)butan-1-ol;(2R)-1,1,1-trifluoro-2-(methoxymethyl)-3-methylbutane;(2S)-1,1,1-trifluoro-2-(methoxymethyl)-3-methylbutane is sourced from PubChem (CID 157163932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).