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

C11H12F2O2 — CID 83856053

IUPAC2-(1,1-difluoro-2-methylpropyl)benzoic acid
SMILESCC(C)C(F)(F)c1ccccc1C(=O)O
InChIInChI=1S/C11H12F2O2/c1-7(2)11(12,13)9-6-4-3-5-8(9)10(14)15/h3-7H,1-2H3,(H,14,15)
InChIKeyIPMCZHGRVHQMFV-UHFFFAOYSA-N
MW214.21 g/mol
LogP3.13
Rot. Bonds3

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

2-(1,1-difluoro-2-methylpropyl)benzoic acid (PubChem CID 83856053) has the molecular formula C11H12F2O2 and a molecular weight of 214.21 g/mol. Its IUPAC name is 2-(1,1-difluoro-2-methylpropyl)benzoic acid.

Molecular Properties

Compound Name2-(1,1-difluoro-2-methylpropyl)benzoic acid
PubChem CID83856053
Molecular FormulaC11H12F2O2
Molecular Weight214.21 g/mol
Exact Mass214.08
IUPAC Name2-(1,1-difluoro-2-methylpropyl)benzoic acid
SMILESCC(C)C(F)(F)c1ccccc1C(=O)O
InChIInChI=1S/C11H12F2O2/c1-7(2)11(12,13)9-6-4-3-5-8(9)10(14)15/h3-7H,1-2H3,(H,14,15)
InChIKeyIPMCZHGRVHQMFV-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

2-(2-sulfanylpropan-2-yl)benzoic acid
CID 91874166
2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzoic acid
CID 22465882
2-(2-methoxypropan-2-yl)benzoic acid
CID 117111487
2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethoxy]carbonylbenzoic acid
CID 68718515
2-(2-methyl-1-methylsulfonylpropan-2-yl)benzoic acid
CID 115047804
2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoic acid
CID 69287496
2-[cyclobutyl(difluoro)methyl]benzoic acid
CID 69465105
2-(2-methylpropanoyl)-6-(trifluoromethyl)benzoic acid
CID 164827507
3-[2-[3-carboxy-2-(trifluoromethyl)phenyl]propan-2-yl]-2-(trifluoromethyl)benzoic acid
CID 139971127
2-(2-methanidylpropan-2-yl)benzoic acid;nickel;bis(trimethylphosphanium)
CID 134850850
3-(1,1-difluoro-2-methylpropyl)benzoic acid
CID 83855998
2-methyl-6-[2-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
CID 112694386

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-difluoro-2-methylpropyl)benzoic acid?
The IUPAC name of 2-(1,1-difluoro-2-methylpropyl)benzoic acid (CID 83856053) is 2-(1,1-difluoro-2-methylpropyl)benzoic acid.
What is the SMILES notation for 2-(1,1-difluoro-2-methylpropyl)benzoic acid?
The canonical SMILES for 2-(1,1-difluoro-2-methylpropyl)benzoic acid is CC(C)C(F)(F)c1ccccc1C(=O)O.
What is the InChIKey of 2-(1,1-difluoro-2-methylpropyl)benzoic acid?
The InChIKey is IPMCZHGRVHQMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O2/c1-7(2)11(12,13)9-6-4-3-5-8(9)10(14)15/h3-7H,1-2H3,(H,14,15).
What are the key properties of 2-(1,1-difluoro-2-methylpropyl)benzoic acid?
2-(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 2-(1,1-difluoro-2-methylpropyl)benzoic acid is sourced from PubChem (CID 83856053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).