2-[(3,4-difluorophenyl)methyl]-3,3-dimethylbutan-1-ol

C13H18F2O — CID 83139263

IUPAC2-[(3,4-difluorophenyl)methyl]-3,3-dimethylbutan-1-ol
SMILESCC(C)(C)C(CO)Cc1ccc(F)c(F)c1
InChIInChI=1S/C13H18F2O/c1-13(2,3)10(8-16)6-9-4-5-11(14)12(15)7-9/h4-5,7,10,16H,6,8H2,1-3H3
InChIKeyIASUNQUFDJTULI-UHFFFAOYSA-N
MW228.28 g/mol
LogP3.16
Rot. Bonds3

About 2-[(3,4-difluorophenyl)methyl]-3,3-dimethylbutan-1-ol

2-[(3,4-difluorophenyl)methyl]-3,3-dimethylbutan-1-ol (PubChem CID 83139263) has the molecular formula C13H18F2O and a molecular weight of 228.28 g/mol. Its IUPAC name is 2-[(3,4-difluorophenyl)methyl]-3,3-dimethylbutan-1-ol.

Molecular Properties

Compound Name2-[(3,4-difluorophenyl)methyl]-3,3-dimethylbutan-1-ol
PubChem CID83139263
Molecular FormulaC13H18F2O
Molecular Weight228.28 g/mol
Exact Mass228.13
IUPAC Name2-[(3,4-difluorophenyl)methyl]-3,3-dimethylbutan-1-ol
SMILESCC(C)(C)C(CO)Cc1ccc(F)c(F)c1
InChIInChI=1S/C13H18F2O/c1-13(2,3)10(8-16)6-9-4-5-11(14)12(15)7-9/h4-5,7,10,16H,6,8H2,1-3H3
InChIKeyIASUNQUFDJTULI-UHFFFAOYSA-N
XLogP3.16
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.28
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-[2-(bromomethyl)-3,3-dimethylbutyl]-1,2-difluorobenzene
CID 83141390
1-(3,4-difluorophenyl)-4,4-dimethylpentane-2,3-diol
CID 103457159
1-(3,4-difluorophenyl)-3-methylbutane-2,3-diol
CID 103448967
3,3-dimethyl-2-[(4-propan-2-ylphenyl)methyl]butan-1-ol
CID 83138672
1-(3,4-difluorophenyl)-3-methoxy-4,4-dimethylpentan-2-ol
CID 116713006
1-(3,4-difluorophenyl)-4-methylpentane-2,3-diol
CID 103456481
1-(3,4-difluorophenyl)-4,6,6-trimethylheptan-2-ol
CID 115829363
3-[(3,4-difluorophenyl)methyl]-4,4,4-trifluorobutan-1-amine
CID 82534793
(3,4-difluorophenyl)methanol
CID 522833
1,2-difluoro-4-(2-methylpentyl)benzene
CID 143267689
4-(3,4-difluorophenyl)-3-methylbutanoic acid
CID 82935908
(2S)-2-[(3,4-difluorophenyl)methyl]hexane-1,6-diol
CID 172914226

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-difluorophenyl)methyl]-3,3-dimethylbutan-1-ol?
The IUPAC name of 2-[(3,4-difluorophenyl)methyl]-3,3-dimethylbutan-1-ol (CID 83139263) is 2-[(3,4-difluorophenyl)methyl]-3,3-dimethylbutan-1-ol.
What is the SMILES notation for 2-[(3,4-difluorophenyl)methyl]-3,3-dimethylbutan-1-ol?
The canonical SMILES for 2-[(3,4-difluorophenyl)methyl]-3,3-dimethylbutan-1-ol is CC(C)(C)C(CO)Cc1ccc(F)c(F)c1.
What is the InChIKey of 2-[(3,4-difluorophenyl)methyl]-3,3-dimethylbutan-1-ol?
The InChIKey is IASUNQUFDJTULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2O/c1-13(2,3)10(8-16)6-9-4-5-11(14)12(15)7-9/h4-5,7,10,16H,6,8H2,1-3H3.
What are the key properties of 2-[(3,4-difluorophenyl)methyl]-3,3-dimethylbutan-1-ol?
2-[(3,4-difluorophenyl)methyl]-3,3-dimethylbutan-1-ol has a molecular weight of 228.28 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-difluorophenyl)methyl]-3,3-dimethylbutan-1-ol is sourced from PubChem (CID 83139263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).