3-chloro-4-(2-chloro-4-fluoro-5-methylphenyl)benzoic acid

C14H9Cl2FO2 — CID 81308236

IUPAC3-chloro-4-(2-chloro-4-fluoro-5-methylphenyl)benzoic acid
SMILESCc1cc(-c2ccc(C(=O)O)cc2Cl)c(Cl)cc1F
InChIInChI=1S/C14H9Cl2FO2/c1-7-4-10(12(16)6-13(7)17)9-3-2-8(14(18)19)5-11(9)15/h2-6H,1H3,(H,18,19)
InChIKeyGGMKTLKHTCMLLX-UHFFFAOYSA-N
MW299.13 g/mol
LogP4.81
Rot. Bonds2

About 3-chloro-4-(2-chloro-4-fluoro-5-methylphenyl)benzoic acid

3-chloro-4-(2-chloro-4-fluoro-5-methylphenyl)benzoic acid (PubChem CID 81308236) has the molecular formula C14H9Cl2FO2 and a molecular weight of 299.13 g/mol. Its IUPAC name is 3-chloro-4-(2-chloro-4-fluoro-5-methylphenyl)benzoic acid.

Molecular Properties

Compound Name3-chloro-4-(2-chloro-4-fluoro-5-methylphenyl)benzoic acid
PubChem CID81308236
Molecular FormulaC14H9Cl2FO2
Molecular Weight299.13 g/mol
Exact Mass298.00
IUPAC Name3-chloro-4-(2-chloro-4-fluoro-5-methylphenyl)benzoic acid
SMILESCc1cc(-c2ccc(C(=O)O)cc2Cl)c(Cl)cc1F
InChIInChI=1S/C14H9Cl2FO2/c1-7-4-10(12(16)6-13(7)17)9-3-2-8(14(18)19)5-11(9)15/h2-6H,1H3,(H,18,19)
InChIKeyGGMKTLKHTCMLLX-UHFFFAOYSA-N
XLogP4.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.13
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-(4-carboxy-2-chlorophenyl)-3-chlorobenzoic acid;dihydrochloride
CID 67933510
4-(2-chloro-4-methylphenyl)-3-fluorobenzoic acid
CID 53226619
3-chloro-4-(2,4-dimethylphenyl)benzoic acid
CID 81307407
2-(2,4-dichlorophenyl)-5-fluoro-4-methylbenzoic acid
CID 172914048
4-(2,4-dichlorophenyl)-3-fluorobenzoic acid
CID 53211306
4-chloro-3-(2-chloro-4-methylphenyl)benzoic acid
CID 53226634
4-(5-bromo-2-fluorophenyl)-3-chlorobenzoic acid
CID 81308229
4-(2,5-difluoro-4-methylphenyl)-3-hydroxybenzoic acid
CID 114103570
4-chloro-3-(2-fluoro-5-methylphenyl)benzoic acid
CID 53225503
5-(2-chloro-4-fluoro-5-methylphenyl)-2-hydroxybenzoic acid
CID 114103572
4-(2-chloro-4,5-dimethylphenyl)benzoic acid
CID 115484293
3-fluoro-4-(2,3,4,5,6-pentachlorophenyl)benzoic acid
CID 134620174

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2-chloro-4-fluoro-5-methylphenyl)benzoic acid?
The IUPAC name of 3-chloro-4-(2-chloro-4-fluoro-5-methylphenyl)benzoic acid (CID 81308236) is 3-chloro-4-(2-chloro-4-fluoro-5-methylphenyl)benzoic acid.
What is the SMILES notation for 3-chloro-4-(2-chloro-4-fluoro-5-methylphenyl)benzoic acid?
The canonical SMILES for 3-chloro-4-(2-chloro-4-fluoro-5-methylphenyl)benzoic acid is Cc1cc(-c2ccc(C(=O)O)cc2Cl)c(Cl)cc1F.
What is the InChIKey of 3-chloro-4-(2-chloro-4-fluoro-5-methylphenyl)benzoic acid?
The InChIKey is GGMKTLKHTCMLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2FO2/c1-7-4-10(12(16)6-13(7)17)9-3-2-8(14(18)19)5-11(9)15/h2-6H,1H3,(H,18,19).
What are the key properties of 3-chloro-4-(2-chloro-4-fluoro-5-methylphenyl)benzoic acid?
3-chloro-4-(2-chloro-4-fluoro-5-methylphenyl)benzoic acid has a molecular weight of 299.13 g/mol, XLogP of 4.81, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2-chloro-4-fluoro-5-methylphenyl)benzoic acid is sourced from PubChem (CID 81308236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).