3-(2-chloro-4,5-dimethylphenyl)-2-fluorobenzoic acid

C15H12ClFO2 — CID 107957755

IUPAC3-(2-chloro-4,5-dimethylphenyl)-2-fluorobenzoic acid
SMILESCc1cc(Cl)c(-c2cccc(C(=O)O)c2F)cc1C
InChIInChI=1S/C15H12ClFO2/c1-8-6-12(13(16)7-9(8)2)10-4-3-5-11(14(10)17)15(18)19/h3-7H,1-2H3,(H,18,19)
InChIKeyRKFSMCAFUPOUJT-UHFFFAOYSA-N
MW278.71 g/mol
LogP4.46
Rot. Bonds2

About 3-(2-chloro-4,5-dimethylphenyl)-2-fluorobenzoic acid

3-(2-chloro-4,5-dimethylphenyl)-2-fluorobenzoic acid (PubChem CID 107957755) has the molecular formula C15H12ClFO2 and a molecular weight of 278.71 g/mol. Its IUPAC name is 3-(2-chloro-4,5-dimethylphenyl)-2-fluorobenzoic acid.

Molecular Properties

Compound Name3-(2-chloro-4,5-dimethylphenyl)-2-fluorobenzoic acid
PubChem CID107957755
Molecular FormulaC15H12ClFO2
Molecular Weight278.71 g/mol
Exact Mass278.05
IUPAC Name3-(2-chloro-4,5-dimethylphenyl)-2-fluorobenzoic acid
SMILESCc1cc(Cl)c(-c2cccc(C(=O)O)c2F)cc1C
InChIInChI=1S/C15H12ClFO2/c1-8-6-12(13(16)7-9(8)2)10-4-3-5-11(14(10)17)15(18)19/h3-7H,1-2H3,(H,18,19)
InChIKeyRKFSMCAFUPOUJT-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

3-(2,5-difluoro-4-methylphenyl)-2-fluorobenzoic acid
CID 107957745
3-(2,3-difluorophenyl)-2-fluorobenzoic acid
CID 113242003
ethane;2-fluoro-3-methylbenzoic acid
CID 145191844
5-fluoro-2-(2-fluoro-3-methylphenyl)-4-methylbenzoic acid
CID 172914042
2-fluoro-3-(5-fluoro-2-methoxyphenyl)benzoic acid
CID 107957266
3-(2-chloro-4,5-dimethylphenyl)benzoic acid
CID 115484300
3-(2-fluoro-3-hydroxyphenyl)-2-methylbenzoic acid
CID 90271210
3-(2,4-difluoro-5-methylphenyl)-2-methylbenzoic acid
CID 79731849
3-(2,4-dichlorophenyl)-2-fluorobenzoyl chloride
CID 134617901
4-(3-chloro-2-fluorophenyl)-2,6-dimethylbenzoic acid
CID 172876910
1-[4-chloro-3-(2-fluoro-3-methylphenyl)phenyl]ethanone
CID 118330416
2-(2,4-dichlorophenyl)-5-fluoro-4-methylbenzoic acid
CID 172914048

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4,5-dimethylphenyl)-2-fluorobenzoic acid?
The IUPAC name of 3-(2-chloro-4,5-dimethylphenyl)-2-fluorobenzoic acid (CID 107957755) is 3-(2-chloro-4,5-dimethylphenyl)-2-fluorobenzoic acid.
What is the SMILES notation for 3-(2-chloro-4,5-dimethylphenyl)-2-fluorobenzoic acid?
The canonical SMILES for 3-(2-chloro-4,5-dimethylphenyl)-2-fluorobenzoic acid is Cc1cc(Cl)c(-c2cccc(C(=O)O)c2F)cc1C.
What is the InChIKey of 3-(2-chloro-4,5-dimethylphenyl)-2-fluorobenzoic acid?
The InChIKey is RKFSMCAFUPOUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFO2/c1-8-6-12(13(16)7-9(8)2)10-4-3-5-11(14(10)17)15(18)19/h3-7H,1-2H3,(H,18,19).
What are the key properties of 3-(2-chloro-4,5-dimethylphenyl)-2-fluorobenzoic acid?
3-(2-chloro-4,5-dimethylphenyl)-2-fluorobenzoic 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 3-(2-chloro-4,5-dimethylphenyl)-2-fluorobenzoic acid is sourced from PubChem (CID 107957755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).