3-(5-bromo-2-fluorophenyl)-2-methylbenzoic acid

C14H10BrFO2 — CID 79743232

IUPAC3-(5-bromo-2-fluorophenyl)-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1-c1cc(Br)ccc1F
InChIInChI=1S/C14H10BrFO2/c1-8-10(3-2-4-11(8)14(17)18)12-7-9(15)5-6-13(12)16/h2-7H,1H3,(H,17,18)
InChIKeyLPBKXHNUUGMTBI-UHFFFAOYSA-N
MW309.13 g/mol
LogP4.26
Rot. Bonds2

About 3-(5-bromo-2-fluorophenyl)-2-methylbenzoic acid

3-(5-bromo-2-fluorophenyl)-2-methylbenzoic acid (PubChem CID 79743232) has the molecular formula C14H10BrFO2 and a molecular weight of 309.13 g/mol. Its IUPAC name is 3-(5-bromo-2-fluorophenyl)-2-methylbenzoic acid.

Molecular Properties

Compound Name3-(5-bromo-2-fluorophenyl)-2-methylbenzoic acid
PubChem CID79743232
Molecular FormulaC14H10BrFO2
Molecular Weight309.13 g/mol
Exact Mass307.98
IUPAC Name3-(5-bromo-2-fluorophenyl)-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1-c1cc(Br)ccc1F
InChIInChI=1S/C14H10BrFO2/c1-8-10(3-2-4-11(8)14(17)18)12-7-9(15)5-6-13(12)16/h2-7H,1H3,(H,17,18)
InChIKeyLPBKXHNUUGMTBI-UHFFFAOYSA-N
XLogP4.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.13
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-methyl-3-(2,4,5-trifluorophenyl)benzoic acid
CID 115503084
3-(2,4-difluoro-5-methylphenyl)-2-methylbenzoic acid
CID 79731849
3-(3-carboxy-2-methylphenyl)-2-methylbenzoic acid
CID 22140374
3-(2-fluoro-3-hydroxyphenyl)-2-methylbenzoic acid
CID 90271210
5-bromo-2-(2,3-dimethylphenyl)benzoic acid
CID 114032340
3-(2-fluoro-4-methoxyphenyl)-2-methylbenzoic acid
CID 53226480
3-[2-(3-carboxy-2-methylphenyl)-4-methylphenyl]-2-methylbenzoic acid
CID 157377441
7-bromo-9-oxofluorene-4-carboxylic acid
CID 68686419
2-(5-bromo-2-fluorophenyl)phenol
CID 83128574
3-(3,5-dimethylphenyl)-2-methylbenzoic acid
CID 53225284
3-(3-methoxycarbonyl-2-methylphenyl)-2-methylbenzoic acid
CID 175198121
6-(5-bromo-2-fluorophenyl)-2-oxo-1H-pyridine-3-carboxylic acid
CID 82973284

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-fluorophenyl)-2-methylbenzoic acid?
The IUPAC name of 3-(5-bromo-2-fluorophenyl)-2-methylbenzoic acid (CID 79743232) is 3-(5-bromo-2-fluorophenyl)-2-methylbenzoic acid.
What is the SMILES notation for 3-(5-bromo-2-fluorophenyl)-2-methylbenzoic acid?
The canonical SMILES for 3-(5-bromo-2-fluorophenyl)-2-methylbenzoic acid is Cc1c(C(=O)O)cccc1-c1cc(Br)ccc1F.
What is the InChIKey of 3-(5-bromo-2-fluorophenyl)-2-methylbenzoic acid?
The InChIKey is LPBKXHNUUGMTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFO2/c1-8-10(3-2-4-11(8)14(17)18)12-7-9(15)5-6-13(12)16/h2-7H,1H3,(H,17,18).
What are the key properties of 3-(5-bromo-2-fluorophenyl)-2-methylbenzoic acid?
3-(5-bromo-2-fluorophenyl)-2-methylbenzoic acid has a molecular weight of 309.13 g/mol, XLogP of 4.26, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-fluorophenyl)-2-methylbenzoic acid is sourced from PubChem (CID 79743232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).