1,1-difluoro-3-methylbutane;2,2-difluoro-4-methylpentane;1-methoxy-3-methylbutane;propan-2-ylcyclopropane;1,1,1-trideuterio-2-methylpropane

C27H58F4O — CID 165099578

IUPAC1,1-difluoro-3-methylbutane;2,2-difluoro-4-methylpentane;1-methoxy-3-methylbutane;propan-2-ylcyclopropane;1,1,1-trideuterio-2-methylpropane
SMILESCC(C)C1CC1.CC(C)CC(C)(F)F.CC(C)CC(F)F.COCCC(C)C.[2H]C([2H])([2H])C(C)C
InChIInChI=1S/C6H12F2.C6H14O.C6H12.C5H10F2.C4H10/c1-5(2)4-6(3,7)8;1-6(2)4-5-7-3;1-5(2)6-3-4-6;1-4(2)3-5(6)7;1-4(2)3/h5H,4H2,1-3H3;6H,4-5H2,1-3H3;5-6H,3-4H2,1-2H3;4-5H,3H2,1-2H3;4H,1-3H3/i;;;;1D3
InChIKeyYCFOQPNLKVRTRO-SKUNORNJSA-N
MW477.77 g/mol
LogP10.38
Rot. Bonds8

About 1,1-difluoro-3-methylbutane;2,2-difluoro-4-methylpentane;1-methoxy-3-methylbutane;propan-2-ylcyclopropane;1,1,1-trideuterio-2-methylpropane

1,1-difluoro-3-methylbutane;2,2-difluoro-4-methylpentane;1-methoxy-3-methylbutane;propan-2-ylcyclopropane;1,1,1-trideuterio-2-methylpropane (PubChem CID 165099578) has the molecular formula C27H58F4O and a molecular weight of 477.77 g/mol. Its IUPAC name is 1,1-difluoro-3-methylbutane;2,2-difluoro-4-methylpentane;1-methoxy-3-methylbutane;propan-2-ylcyclopropane;1,1,1-trideuterio-2-methylpropane.

Molecular Properties

Compound Name1,1-difluoro-3-methylbutane;2,2-difluoro-4-methylpentane;1-methoxy-3-methylbutane;propan-2-ylcyclopropane;1,1,1-trideuterio-2-methylpropane
PubChem CID165099578
Molecular FormulaC27H58F4O
Molecular Weight477.77 g/mol
Exact Mass477.46
IUPAC Name1,1-difluoro-3-methylbutane;2,2-difluoro-4-methylpentane;1-methoxy-3-methylbutane;propan-2-ylcyclopropane;1,1,1-trideuterio-2-methylpropane
SMILESCC(C)C1CC1.CC(C)CC(C)(F)F.CC(C)CC(F)F.COCCC(C)C.[2H]C([2H])([2H])C(C)C
InChIInChI=1S/C6H12F2.C6H14O.C6H12.C5H10F2.C4H10/c1-5(2)4-6(3,7)8;1-6(2)4-5-7-3;1-5(2)6-3-4-6;1-4(2)3-5(6)7;1-4(2)3/h5H,4H2,1-3H3;6H,4-5H2,1-3H3;5-6H,3-4H2,1-2H3;4-5H,3H2,1-2H3;4H,1-3H3/i;;;;1D3
InChIKeyYCFOQPNLKVRTRO-SKUNORNJSA-N
XLogP10.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.77
LogP ≤ 510.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1,1-difluoro-3-methylbutane;2,2-difluoro-4-methylpentane;1-methoxy-3-methylbutane;propan-2-ylcyclopropane;1,1,1-trideuterio-2-methylpropane with MolForge

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Related Compounds

1,1-difluoro-3-methylbutane;2,2-difluoro-4-methylpentane;bis(2,3-dimethylbutan-2-ol);tris(3-fluoro-1-(2-methylpropyl)azetidine);tris(2-methoxy-2,3-dimethylbutane);1-methoxy-3-methylbutane;3-methylbutan-1-ol;hexakis(3-methylbutylcyclopropane);1-methyl-2-propan-2-ylpyrrolidine;(2S)-1-methyl-2-propan-2-ylpyrrolidine;(2R)-1-methyl-2-propan-2-ylpyrrolidine;tris(1-(2-methylpropyl)azetidine);4-(2-methylpropyl)morpholine;propan-2-ylcyclobutane;propan-2-ylcyclopropane;4-propan-2-yloxane;3-propan-2-yloxolane;(3S)-3-propan-2-yloxolane;(3R)-3-propan-2-yloxolane;tris(N,N,2-trimethylpropan-1-amine)
CID 167618311
2,2-difluoro-4-methylpentane;1,1-difluoro-2-methylpropane;2-fluoro-4-methylpentane;1-methoxy-2-methylpropane;2-methylbutane
CID 159764170
ethane;1-methoxy-3-methylbutane
CID 144580604
1-methoxy-3-methylbutane;2-methylbutane;2-methylpropane
CID 158816620
1-methoxy-3-methylbutane;4-methylpent-1-ene;4-methylpent-1-yne;2-methylpropylcyclobutane;2-methylpropylcyclohexane;2-methylpropylcyclopentane;2-methylpropylcyclopropane;1,1,1-trifluoro-2,3-dimethylbutane;2,2,4-trimethylpentane
CID 167683451
1-(2,3-dimethylbutan-2-yl)-4-propan-2-ylcyclohexane;1-(2-methylpropyl)-4-propan-2-ylcyclohexane
CID 159993234
3-methylbutoxymethylcyclopropane
CID 58970607
[4-methoxy-2-methyl-1-[4-(trifluoromethyl)cyclohexyl]butyl]hydrazine
CID 105338042
1-propan-2-yl-4-[2-(4-propan-2-ylcyclohexyl)ethyl]cyclohexane
CID 154060378
2-cyclopropylethyl 2-amino-4-methoxybutanoate
CID 106202740
1-[4-methyl-1-(4-propan-2-ylcyclohexyl)pentyl]-4-propan-2-ylcyclohexane
CID 59268412
3,3-bis(methoxymethyl)-2,5-dimethylhexane;2,4-dimethoxybutylcyclohexane
CID 175406596

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-3-methylbutane;2,2-difluoro-4-methylpentane;1-methoxy-3-methylbutane;propan-2-ylcyclopropane;1,1,1-trideuterio-2-methylpropane?
The IUPAC name of 1,1-difluoro-3-methylbutane;2,2-difluoro-4-methylpentane;1-methoxy-3-methylbutane;propan-2-ylcyclopropane;1,1,1-trideuterio-2-methylpropane (CID 165099578) is 1,1-difluoro-3-methylbutane;2,2-difluoro-4-methylpentane;1-methoxy-3-methylbutane;propan-2-ylcyclopropane;1,1,1-trideuterio-2-methylpropane.
What is the SMILES notation for 1,1-difluoro-3-methylbutane;2,2-difluoro-4-methylpentane;1-methoxy-3-methylbutane;propan-2-ylcyclopropane;1,1,1-trideuterio-2-methylpropane?
The canonical SMILES for 1,1-difluoro-3-methylbutane;2,2-difluoro-4-methylpentane;1-methoxy-3-methylbutane;propan-2-ylcyclopropane;1,1,1-trideuterio-2-methylpropane is CC(C)C1CC1.CC(C)CC(C)(F)F.CC(C)CC(F)F.COCCC(C)C.[2H]C([2H])([2H])C(C)C.
What is the InChIKey of 1,1-difluoro-3-methylbutane;2,2-difluoro-4-methylpentane;1-methoxy-3-methylbutane;propan-2-ylcyclopropane;1,1,1-trideuterio-2-methylpropane?
The InChIKey is YCFOQPNLKVRTRO-SKUNORNJSA-N. The full InChI is InChI=1S/C6H12F2.C6H14O.C6H12.C5H10F2.C4H10/c1-5(2)4-6(3,7)8;1-6(2)4-5-7-3;1-5(2)6-3-4-6;1-4(2)3-5(6)7;1-4(2)3/h5H,4H2,1-3H3;6H,4-5H2,1-3H3;5-6H,3-4H2,1-2H3;4-5H,3H2,1-2H3;4H,1-3H3/i;;;;1D3.
What are the key properties of 1,1-difluoro-3-methylbutane;2,2-difluoro-4-methylpentane;1-methoxy-3-methylbutane;propan-2-ylcyclopropane;1,1,1-trideuterio-2-methylpropane?
1,1-difluoro-3-methylbutane;2,2-difluoro-4-methylpentane;1-methoxy-3-methylbutane;propan-2-ylcyclopropane;1,1,1-trideuterio-2-methylpropane has a molecular weight of 477.77 g/mol, XLogP of 10.38, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-3-methylbutane;2,2-difluoro-4-methylpentane;1-methoxy-3-methylbutane;propan-2-ylcyclopropane;1,1,1-trideuterio-2-methylpropane is sourced from PubChem (CID 165099578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).