1-(3,4-difluorophenyl)-4,6,6-trimethylheptan-2-ol

C16H24F2O — CID 115829363

IUPAC1-(3,4-difluorophenyl)-4,6,6-trimethylheptan-2-ol
SMILESCC(CC(O)Cc1ccc(F)c(F)c1)CC(C)(C)C
InChIInChI=1S/C16H24F2O/c1-11(10-16(2,3)4)7-13(19)8-12-5-6-14(17)15(18)9-12/h5-6,9,11,13,19H,7-8,10H2,1-4H3
InChIKeyFMGSCGHAOTWXPM-UHFFFAOYSA-N
MW270.36 g/mol
LogP4.33
Rot. Bonds5

About 1-(3,4-difluorophenyl)-4,6,6-trimethylheptan-2-ol

1-(3,4-difluorophenyl)-4,6,6-trimethylheptan-2-ol (PubChem CID 115829363) has the molecular formula C16H24F2O and a molecular weight of 270.36 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-4,6,6-trimethylheptan-2-ol.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-4,6,6-trimethylheptan-2-ol
PubChem CID115829363
Molecular FormulaC16H24F2O
Molecular Weight270.36 g/mol
Exact Mass270.18
IUPAC Name1-(3,4-difluorophenyl)-4,6,6-trimethylheptan-2-ol
SMILESCC(CC(O)Cc1ccc(F)c(F)c1)CC(C)(C)C
InChIInChI=1S/C16H24F2O/c1-11(10-16(2,3)4)7-13(19)8-12-5-6-14(17)15(18)9-12/h5-6,9,11,13,19H,7-8,10H2,1-4H3
InChIKeyFMGSCGHAOTWXPM-UHFFFAOYSA-N
XLogP4.33
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4,6,6-trimethyl-1-[4-(trifluoromethyl)phenyl]heptan-2-ol
CID 115791046
1-(3,4-difluorophenyl)-3-propan-2-ylsulfanylpropan-2-ol
CID 82920814
1-(3,4-difluorophenyl)-3-methylbutane-2,3-diol
CID 103448967
2-[(3,4-difluorophenyl)methyl]-3,3-dimethylbutan-1-ol
CID 83139263
1-(3,4-difluorophenyl)-4,4-dimethylpentane-2,3-diol
CID 103457159
1-(3-bromo-4-fluorophenyl)-N,4,6,6-tetramethylheptan-2-amine
CID 115818913
1-(3,4-difluorophenyl)-4-methylpentane-2,3-diol
CID 103456481
1-(3-chloro-4-fluorophenyl)-4-methylpentan-2-ol
CID 103039007
1-(3,4-difluorophenyl)pent-4-yn-2-ol
CID 115839997
1-(3,4-difluorophenyl)-3-pyridin-4-ylpropan-2-ol
CID 82919441
1,2-difluoro-4-(2-methylpentyl)benzene
CID 143267689
4-(3,4-difluorophenyl)-3-methylbutanoic acid
CID 82935908

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-4,6,6-trimethylheptan-2-ol?
The IUPAC name of 1-(3,4-difluorophenyl)-4,6,6-trimethylheptan-2-ol (CID 115829363) is 1-(3,4-difluorophenyl)-4,6,6-trimethylheptan-2-ol.
What is the SMILES notation for 1-(3,4-difluorophenyl)-4,6,6-trimethylheptan-2-ol?
The canonical SMILES for 1-(3,4-difluorophenyl)-4,6,6-trimethylheptan-2-ol is CC(CC(O)Cc1ccc(F)c(F)c1)CC(C)(C)C.
What is the InChIKey of 1-(3,4-difluorophenyl)-4,6,6-trimethylheptan-2-ol?
The InChIKey is FMGSCGHAOTWXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F2O/c1-11(10-16(2,3)4)7-13(19)8-12-5-6-14(17)15(18)9-12/h5-6,9,11,13,19H,7-8,10H2,1-4H3.
What are the key properties of 1-(3,4-difluorophenyl)-4,6,6-trimethylheptan-2-ol?
1-(3,4-difluorophenyl)-4,6,6-trimethylheptan-2-ol has a molecular weight of 270.36 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-4,6,6-trimethylheptan-2-ol is sourced from PubChem (CID 115829363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).