3-[(4-bromophenyl)-difluoromethyl]benzoic acid

C14H9BrF2O2 — CID 116839938

IUPAC3-[(4-bromophenyl)-difluoromethyl]benzoic acid
SMILESO=C(O)c1cccc(C(F)(F)c2ccc(Br)cc2)c1
InChIInChI=1S/C14H9BrF2O2/c15-12-6-4-10(5-7-12)14(16,17)11-3-1-2-9(8-11)13(18)19/h1-8H,(H,18,19)
InChIKeyOJYVDYWXUZTAPN-UHFFFAOYSA-N
MW327.12 g/mol
LogP4.29
Rot. Bonds3

About 3-[(4-bromophenyl)-difluoromethyl]benzoic acid

3-[(4-bromophenyl)-difluoromethyl]benzoic acid (PubChem CID 116839938) has the molecular formula C14H9BrF2O2 and a molecular weight of 327.12 g/mol. Its IUPAC name is 3-[(4-bromophenyl)-difluoromethyl]benzoic acid.

Molecular Properties

Compound Name3-[(4-bromophenyl)-difluoromethyl]benzoic acid
PubChem CID116839938
Molecular FormulaC14H9BrF2O2
Molecular Weight327.12 g/mol
Exact Mass325.98
IUPAC Name3-[(4-bromophenyl)-difluoromethyl]benzoic acid
SMILESO=C(O)c1cccc(C(F)(F)c2ccc(Br)cc2)c1
InChIInChI=1S/C14H9BrF2O2/c15-12-6-4-10(5-7-12)14(16,17)11-3-1-2-9(8-11)13(18)19/h1-8H,(H,18,19)
InChIKeyOJYVDYWXUZTAPN-UHFFFAOYSA-N
XLogP4.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.12
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-bromo-5-[difluoro-(4-fluorophenyl)methyl]benzoic acid
CID 156832595
CID 175726263
CID 175726263
3-[difluoro-(5-methylfuran-2-yl)methyl]benzoic acid
CID 116839950
3-(2-amino-1,1-difluoroethyl)benzoic acid
CID 154878474
3-(1,1-difluoro-2-methylpropyl)benzoic acid
CID 83855998
3-bromobenzoic acid;ethane
CID 143530590
3-(1-bromo-1-carboxyethyl)benzoic acid
CID 91538615
3-[2-(3-carboxyphenyl)-1,2-dihydroxy-1,2-diphenylethyl]benzoic acid
CID 102138997
CID 139146863
CID 139146863
benzene-1,3-dicarboxylic acid;titanium
CID 87166459
benzene-1,3-dicarboxylic acid;rhodium
CID 158643535
benzene-1,3-dicarboxylic acid;phosphane
CID 87088729

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)-difluoromethyl]benzoic acid?
The IUPAC name of 3-[(4-bromophenyl)-difluoromethyl]benzoic acid (CID 116839938) is 3-[(4-bromophenyl)-difluoromethyl]benzoic acid.
What is the SMILES notation for 3-[(4-bromophenyl)-difluoromethyl]benzoic acid?
The canonical SMILES for 3-[(4-bromophenyl)-difluoromethyl]benzoic acid is O=C(O)c1cccc(C(F)(F)c2ccc(Br)cc2)c1.
What is the InChIKey of 3-[(4-bromophenyl)-difluoromethyl]benzoic acid?
The InChIKey is OJYVDYWXUZTAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrF2O2/c15-12-6-4-10(5-7-12)14(16,17)11-3-1-2-9(8-11)13(18)19/h1-8H,(H,18,19).
What are the key properties of 3-[(4-bromophenyl)-difluoromethyl]benzoic acid?
3-[(4-bromophenyl)-difluoromethyl]benzoic acid has a molecular weight of 327.12 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)-difluoromethyl]benzoic acid is sourced from PubChem (CID 116839938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).