1-(2,2-dimethylbutoxy)propan-2-one;bis(2,2-dimethylbutyl acetate);2,2-dimethylbutyl 4-(trifluoromethyl)cyclohexane-1-carboxylate;2,2-dimethylbutyl 3-[4-(trifluoromethyl)phenyl]propanoate;fluoromethane;tris(trifluoromethylbenzene)

C77H112F16O10 — CID 158987697

IUPAC1-(2,2-dimethylbutoxy)propan-2-one;bis(2,2-dimethylbutyl acetate);2,2-dimethylbutyl 4-(trifluoromethyl)cyclohexane-1-carboxylate;2,2-dimethylbutyl 3-[4-(trifluoromethyl)phenyl]propanoate;fluoromethane;tris(trifluoromethylbenzene)
SMILESCCC(C)(C)COC(=O)C1CCC(C(F)(F)F)CC1.CCC(C)(C)COC(=O)CCc1ccc(C(F)(F)F)cc1.CCC(C)(C)COC(C)=O.CCC(C)(C)COC(C)=O.CCC(C)(C)COCC(C)=O.CF.FC(F)(F)c1ccccc1.FC(F)(F)c1ccccc1.FC(F)(F)c1ccccc1
InChIInChI=1S/C16H21F3O2.C14H23F3O2.C9H18O2.2C8H16O2.3C7H5F3.CH3F/c1-4-15(2,3)11-21-14(20)10-7-12-5-8-13(9-6-12)16(17,18)19;1-4-13(2,3)9-19-12(18)10-5-7-11(8-6-10)14(15,16)17;1-5-9(3,4)7-11-6-8(2)10;2*1-5-8(3,4)6-10-7(2)9;3*8-7(9,10)6-4-2-1-3-5-6;1-2/h5-6,8-9H,4,7,10-11H2,1-3H3;10-11H,4-9H2,1-3H3;5-7H2,1-4H3;2*5-6H2,1-4H3;3*1-5H;1H3
InChIKeyJPTUMEHZYLTLQC-UHFFFAOYSA-N
MW1501.70 g/mol
LogP23.65
Rot. Bonds21

About 1-(2,2-dimethylbutoxy)propan-2-one;bis(2,2-dimethylbutyl acetate);2,2-dimethylbutyl 4-(trifluoromethyl)cyclohexane-1-carboxylate;2,2-dimethylbutyl 3-[4-(trifluoromethyl)phenyl]propanoate;fluoromethane;tris(trifluoromethylbenzene)

1-(2,2-dimethylbutoxy)propan-2-one;bis(2,2-dimethylbutyl acetate);2,2-dimethylbutyl 4-(trifluoromethyl)cyclohexane-1-carboxylate;2,2-dimethylbutyl 3-[4-(trifluoromethyl)phenyl]propanoate;fluoromethane;tris(trifluoromethylbenzene) (PubChem CID 158987697) has the molecular formula C77H112F16O10 and a molecular weight of 1501.70 g/mol. Its IUPAC name is 1-(2,2-dimethylbutoxy)propan-2-one;bis(2,2-dimethylbutyl acetate);2,2-dimethylbutyl 4-(trifluoromethyl)cyclohexane-1-carboxylate;2,2-dimethylbutyl 3-[4-(trifluoromethyl)phenyl]propanoate;fluoromethane;tris(trifluoromethylbenzene).

Molecular Properties

Compound Name1-(2,2-dimethylbutoxy)propan-2-one;bis(2,2-dimethylbutyl acetate);2,2-dimethylbutyl 4-(trifluoromethyl)cyclohexane-1-carboxylate;2,2-dimethylbutyl 3-[4-(trifluoromethyl)phenyl]propanoate;fluoromethane;tris(trifluoromethylbenzene)
PubChem CID158987697
Molecular FormulaC77H112F16O10
Molecular Weight1501.70 g/mol
Exact Mass1500.80
IUPAC Name1-(2,2-dimethylbutoxy)propan-2-one;bis(2,2-dimethylbutyl acetate);2,2-dimethylbutyl 4-(trifluoromethyl)cyclohexane-1-carboxylate;2,2-dimethylbutyl 3-[4-(trifluoromethyl)phenyl]propanoate;fluoromethane;tris(trifluoromethylbenzene)
SMILESCCC(C)(C)COC(=O)C1CCC(C(F)(F)F)CC1.CCC(C)(C)COC(=O)CCc1ccc(C(F)(F)F)cc1.CCC(C)(C)COC(C)=O.CCC(C)(C)COC(C)=O.CCC(C)(C)COCC(C)=O.CF.FC(F)(F)c1ccccc1.FC(F)(F)c1ccccc1.FC(F)(F)c1ccccc1
InChIInChI=1S/C16H21F3O2.C14H23F3O2.C9H18O2.2C8H16O2.3C7H5F3.CH3F/c1-4-15(2,3)11-21-14(20)10-7-12-5-8-13(9-6-12)16(17,18)19;1-4-13(2,3)9-19-12(18)10-5-7-11(8-6-10)14(15,16)17;1-5-9(3,4)7-11-6-8(2)10;2*1-5-8(3,4)6-10-7(2)9;3*8-7(9,10)6-4-2-1-3-5-6;1-2/h5-6,8-9H,4,7,10-11H2,1-3H3;10-11H,4-9H2,1-3H3;5-7H2,1-4H3;2*5-6H2,1-4H3;3*1-5H;1H3
InChIKeyJPTUMEHZYLTLQC-UHFFFAOYSA-N
XLogP23.65
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms103
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001501.70
LogP ≤ 523.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 1-(2,2-dimethylbutoxy)propan-2-one;bis(2,2-dimethylbutyl acetate);2,2-dimethylbutyl 4-(trifluoromethyl)cyclohexane-1-carboxylate;2,2-dimethylbutyl 3-[4-(trifluoromethyl)phenyl]propanoate;fluoromethane;tris(trifluoromethylbenzene) with MolForge

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Related Compounds

fluoromethane;propyl acetate;propyl 4-(trifluoromethyl)cyclohexane-1-carboxylate;propyl 3-[4-(trifluoromethyl)phenyl]propanoate;trifluoromethylbenzene
CID 159419991
fluoromethane;2-methylpropyl acetate;2-methylpropyl 4-(trifluoromethyl)cyclohexane-1-carboxylate;2-methylpropyl 3-[4-(trifluoromethyl)phenyl]propanoate;trifluoromethylbenzene
CID 162166735
2,2-dimethylbutyl 4-(trifluoromethyl)cyclohexane-1-carboxylate
CID 134192374
ethyl 4-[[4-(trifluoromethyl)phenyl]methoxy]cyclohexane-1-carboxylate
CID 122476650
trans-ethyl (1S,2S)-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]cyclopropane-1-carboxylate
CID 10663053
ethyl 6-[4-(trifluoromethyl)phenyl]hexanoate
CID 11737774
ethyl 4-[(1S)-1-(4-bromophenyl)-1-hydroxyethyl]cyclohexane-1-carboxylate
CID 125499935
ethyl 4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylate
CID 123587350
ethyl 1-(3-phenylpropanoyl)piperidine-4-carboxylate
CID 669998
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-phenylpropanoate
CID 7654647
1,2-difluorobenzene;ethyl cyclopropanecarboxylate
CID 145194547
[(2R)-3,4-dihydro-2H-pyran-2-yl]methyl 3-[4-(trifluoromethyl)phenyl]propanoate
CID 168857159

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylbutoxy)propan-2-one;bis(2,2-dimethylbutyl acetate);2,2-dimethylbutyl 4-(trifluoromethyl)cyclohexane-1-carboxylate;2,2-dimethylbutyl 3-[4-(trifluoromethyl)phenyl]propanoate;fluoromethane;tris(trifluoromethylbenzene)?
The IUPAC name of 1-(2,2-dimethylbutoxy)propan-2-one;bis(2,2-dimethylbutyl acetate);2,2-dimethylbutyl 4-(trifluoromethyl)cyclohexane-1-carboxylate;2,2-dimethylbutyl 3-[4-(trifluoromethyl)phenyl]propanoate;fluoromethane;tris(trifluoromethylbenzene) (CID 158987697) is 1-(2,2-dimethylbutoxy)propan-2-one;bis(2,2-dimethylbutyl acetate);2,2-dimethylbutyl 4-(trifluoromethyl)cyclohexane-1-carboxylate;2,2-dimethylbutyl 3-[4-(trifluoromethyl)phenyl]propanoate;fluoromethane;tris(trifluoromethylbenzene).
What is the SMILES notation for 1-(2,2-dimethylbutoxy)propan-2-one;bis(2,2-dimethylbutyl acetate);2,2-dimethylbutyl 4-(trifluoromethyl)cyclohexane-1-carboxylate;2,2-dimethylbutyl 3-[4-(trifluoromethyl)phenyl]propanoate;fluoromethane;tris(trifluoromethylbenzene)?
The canonical SMILES for 1-(2,2-dimethylbutoxy)propan-2-one;bis(2,2-dimethylbutyl acetate);2,2-dimethylbutyl 4-(trifluoromethyl)cyclohexane-1-carboxylate;2,2-dimethylbutyl 3-[4-(trifluoromethyl)phenyl]propanoate;fluoromethane;tris(trifluoromethylbenzene) is CCC(C)(C)COC(=O)C1CCC(C(F)(F)F)CC1.CCC(C)(C)COC(=O)CCc1ccc(C(F)(F)F)cc1.CCC(C)(C)COC(C)=O.CCC(C)(C)COC(C)=O.CCC(C)(C)COCC(C)=O.CF.FC(F)(F)c1ccccc1.FC(F)(F)c1ccccc1.FC(F)(F)c1ccccc1.
What is the InChIKey of 1-(2,2-dimethylbutoxy)propan-2-one;bis(2,2-dimethylbutyl acetate);2,2-dimethylbutyl 4-(trifluoromethyl)cyclohexane-1-carboxylate;2,2-dimethylbutyl 3-[4-(trifluoromethyl)phenyl]propanoate;fluoromethane;tris(trifluoromethylbenzene)?
The InChIKey is JPTUMEHZYLTLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3O2.C14H23F3O2.C9H18O2.2C8H16O2.3C7H5F3.CH3F/c1-4-15(2,3)11-21-14(20)10-7-12-5-8-13(9-6-12)16(17,18)19;1-4-13(2,3)9-19-12(18)10-5-7-11(8-6-10)14(15,16)17;1-5-9(3,4)7-11-6-8(2)10;2*1-5-8(3,4)6-10-7(2)9;3*8-7(9,10)6-4-2-1-3-5-6;1-2/h5-6,8-9H,4,7,10-11H2,1-3H3;10-11H,4-9H2,1-3H3;5-7H2,1-4H3;2*5-6H2,1-4H3;3*1-5H;1H3.
What are the key properties of 1-(2,2-dimethylbutoxy)propan-2-one;bis(2,2-dimethylbutyl acetate);2,2-dimethylbutyl 4-(trifluoromethyl)cyclohexane-1-carboxylate;2,2-dimethylbutyl 3-[4-(trifluoromethyl)phenyl]propanoate;fluoromethane;tris(trifluoromethylbenzene)?
1-(2,2-dimethylbutoxy)propan-2-one;bis(2,2-dimethylbutyl acetate);2,2-dimethylbutyl 4-(trifluoromethyl)cyclohexane-1-carboxylate;2,2-dimethylbutyl 3-[4-(trifluoromethyl)phenyl]propanoate;fluoromethane;tris(trifluoromethylbenzene) has a molecular weight of 1501.70 g/mol, XLogP of 23.65, 21 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylbutoxy)propan-2-one;bis(2,2-dimethylbutyl acetate);2,2-dimethylbutyl 4-(trifluoromethyl)cyclohexane-1-carboxylate;2,2-dimethylbutyl 3-[4-(trifluoromethyl)phenyl]propanoate;fluoromethane;tris(trifluoromethylbenzene) is sourced from PubChem (CID 158987697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).