3-(1,1-difluoro-2-methylpropyl)benzoic acid

C11H12F2O2 — CID 83855998

IUPAC3-(1,1-difluoro-2-methylpropyl)benzoic acid
SMILESCC(C)C(F)(F)c1cccc(C(=O)O)c1
InChIInChI=1S/C11H12F2O2/c1-7(2)11(12,13)9-5-3-4-8(6-9)10(14)15/h3-7H,1-2H3,(H,14,15)
InChIKeyVRYRBXVYGMGQIR-UHFFFAOYSA-N
MW214.21 g/mol
LogP3.13
Rot. Bonds3

About 3-(1,1-difluoro-2-methylpropyl)benzoic acid

3-(1,1-difluoro-2-methylpropyl)benzoic acid (PubChem CID 83855998) has the molecular formula C11H12F2O2 and a molecular weight of 214.21 g/mol. Its IUPAC name is 3-(1,1-difluoro-2-methylpropyl)benzoic acid.

Molecular Properties

Compound Name3-(1,1-difluoro-2-methylpropyl)benzoic acid
PubChem CID83855998
Molecular FormulaC11H12F2O2
Molecular Weight214.21 g/mol
Exact Mass214.08
IUPAC Name3-(1,1-difluoro-2-methylpropyl)benzoic acid
SMILESCC(C)C(F)(F)c1cccc(C(=O)O)c1
InChIInChI=1S/C11H12F2O2/c1-7(2)11(12,13)9-5-3-4-8(6-9)10(14)15/h3-7H,1-2H3,(H,14,15)
InChIKeyVRYRBXVYGMGQIR-UHFFFAOYSA-N
XLogP3.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.21
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 115025774
3-(2-methyl-3-sulfanylbutan-2-yl)benzoic acid
CID 115034640
CID 175726263
CID 175726263
3-[1-(3-tert-butylphenyl)ethyl]benzoic acid
CID 175005930
3-(2-carboxypropan-2-yl)benzoic acid
CID 19965411
3-(2-amino-1,1-difluoroethyl)benzoic acid
CID 154878474
3-(1-bromo-1-carboxyethyl)benzoic acid
CID 91538615
3-[2-(3-carboxyphenyl)-1,2-dihydroxy-1,2-diphenylethyl]benzoic acid
CID 102138997
1-(1,1-difluoro-2-methylpropyl)-3-methoxybenzene
CID 116841485
chloromethane;(1R)-1-[3-(1,1-difluoro-2-methylpropyl)phenyl]ethanamine
CID 164589400
3-[difluoro-(5-methylfuran-2-yl)methyl]benzoic acid
CID 116839950
3-[(4-bromophenyl)-difluoromethyl]benzoic acid
CID 116839938

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoro-2-methylpropyl)benzoic acid?
The IUPAC name of 3-(1,1-difluoro-2-methylpropyl)benzoic acid (CID 83855998) is 3-(1,1-difluoro-2-methylpropyl)benzoic acid.
What is the SMILES notation for 3-(1,1-difluoro-2-methylpropyl)benzoic acid?
The canonical SMILES for 3-(1,1-difluoro-2-methylpropyl)benzoic acid is CC(C)C(F)(F)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-(1,1-difluoro-2-methylpropyl)benzoic acid?
The InChIKey is VRYRBXVYGMGQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O2/c1-7(2)11(12,13)9-5-3-4-8(6-9)10(14)15/h3-7H,1-2H3,(H,14,15).
What are the key properties of 3-(1,1-difluoro-2-methylpropyl)benzoic acid?
3-(1,1-difluoro-2-methylpropyl)benzoic acid has a molecular weight of 214.21 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoro-2-methylpropyl)benzoic acid is sourced from PubChem (CID 83855998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).