4-(3-chloro-2-fluorophenyl)-2,6-dimethylbenzoic acid

C15H12ClFO2 — CID 172876910

IUPAC4-(3-chloro-2-fluorophenyl)-2,6-dimethylbenzoic acid
SMILESCc1cc(-c2cccc(Cl)c2F)cc(C)c1C(=O)O
InChIInChI=1S/C15H12ClFO2/c1-8-6-10(7-9(2)13(8)15(18)19)11-4-3-5-12(16)14(11)17/h3-7H,1-2H3,(H,18,19)
InChIKeyGXEJAPDDQZIHKY-UHFFFAOYSA-N
MW278.71 g/mol
LogP4.46
Rot. Bonds2

About 4-(3-chloro-2-fluorophenyl)-2,6-dimethylbenzoic acid

4-(3-chloro-2-fluorophenyl)-2,6-dimethylbenzoic acid (PubChem CID 172876910) has the molecular formula C15H12ClFO2 and a molecular weight of 278.71 g/mol. Its IUPAC name is 4-(3-chloro-2-fluorophenyl)-2,6-dimethylbenzoic acid.

Molecular Properties

Compound Name4-(3-chloro-2-fluorophenyl)-2,6-dimethylbenzoic acid
PubChem CID172876910
Molecular FormulaC15H12ClFO2
Molecular Weight278.71 g/mol
Exact Mass278.05
IUPAC Name4-(3-chloro-2-fluorophenyl)-2,6-dimethylbenzoic acid
SMILESCc1cc(-c2cccc(Cl)c2F)cc(C)c1C(=O)O
InChIInChI=1S/C15H12ClFO2/c1-8-6-10(7-9(2)13(8)15(18)19)11-4-3-5-12(16)14(11)17/h3-7H,1-2H3,(H,18,19)
InChIKeyGXEJAPDDQZIHKY-UHFFFAOYSA-N
XLogP4.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.71
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-(4-chloro-3-methylphenyl)-6-fluorobenzoic acid
CID 53226778
4-(2,5-difluorophenyl)-2,6-dimethylbenzoic acid
CID 172876917
2-[3-(3-chloro-2-fluorophenyl)phenyl]propanoic acid
CID 176514361
2-chloro-6-methyl-4-phenylbenzoic acid
CID 140590152
[4-(2-chlorophenyl)-2-hydroxy-6-methylphenyl]-phenylmethanone
CID 138972087
4-(4-chlorophenyl)-2-fluoro-6-methylbenzoic acid
CID 162534074
3-(2-chloro-4,5-dimethylphenyl)-2-fluorobenzoic acid
CID 107957755
5-(3-chloro-2-fluorophenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid
CID 163388155
1-chloro-2-fluoro-3-[3-fluoro-4-(4-methylphenyl)phenyl]benzene
CID 58058665
2-chloro-6-(2-chlorophenyl)benzoic acid
CID 53225809
5-(3-chloro-2-fluorophenyl)-1-(5-chloro-2-methylphenyl)-2-(3-methylphenyl)imidazole-4-carboxylic acid
CID 67954123
2-chloro-6-(trideuteriomethyl)benzoic acid
CID 130431647

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-fluorophenyl)-2,6-dimethylbenzoic acid?
The IUPAC name of 4-(3-chloro-2-fluorophenyl)-2,6-dimethylbenzoic acid (CID 172876910) is 4-(3-chloro-2-fluorophenyl)-2,6-dimethylbenzoic acid.
What is the SMILES notation for 4-(3-chloro-2-fluorophenyl)-2,6-dimethylbenzoic acid?
The canonical SMILES for 4-(3-chloro-2-fluorophenyl)-2,6-dimethylbenzoic acid is Cc1cc(-c2cccc(Cl)c2F)cc(C)c1C(=O)O.
What is the InChIKey of 4-(3-chloro-2-fluorophenyl)-2,6-dimethylbenzoic acid?
The InChIKey is GXEJAPDDQZIHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFO2/c1-8-6-10(7-9(2)13(8)15(18)19)11-4-3-5-12(16)14(11)17/h3-7H,1-2H3,(H,18,19).
What are the key properties of 4-(3-chloro-2-fluorophenyl)-2,6-dimethylbenzoic acid?
4-(3-chloro-2-fluorophenyl)-2,6-dimethylbenzoic acid has a molecular weight of 278.71 g/mol, XLogP of 4.46, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-fluorophenyl)-2,6-dimethylbenzoic acid is sourced from PubChem (CID 172876910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).