3-(3-chloro-5-fluorophenyl)-5-fluoro-4-methylbenzoic acid

C14H9ClF2O2 — CID 176508653

IUPAC3-(3-chloro-5-fluorophenyl)-5-fluoro-4-methylbenzoic acid
SMILESCc1c(F)cc(C(=O)O)cc1-c1cc(F)cc(Cl)c1
InChIInChI=1S/C14H9ClF2O2/c1-7-12(4-9(14(18)19)5-13(7)17)8-2-10(15)6-11(16)3-8/h2-6H,1H3,(H,18,19)
InChIKeyXGPVYRIGTKOKBW-UHFFFAOYSA-N
MW282.67 g/mol
LogP4.29
Rot. Bonds2

About 3-(3-chloro-5-fluorophenyl)-5-fluoro-4-methylbenzoic acid

3-(3-chloro-5-fluorophenyl)-5-fluoro-4-methylbenzoic acid (PubChem CID 176508653) has the molecular formula C14H9ClF2O2 and a molecular weight of 282.67 g/mol. Its IUPAC name is 3-(3-chloro-5-fluorophenyl)-5-fluoro-4-methylbenzoic acid.

Molecular Properties

Compound Name3-(3-chloro-5-fluorophenyl)-5-fluoro-4-methylbenzoic acid
PubChem CID176508653
Molecular FormulaC14H9ClF2O2
Molecular Weight282.67 g/mol
Exact Mass282.03
IUPAC Name3-(3-chloro-5-fluorophenyl)-5-fluoro-4-methylbenzoic acid
SMILESCc1c(F)cc(C(=O)O)cc1-c1cc(F)cc(Cl)c1
InChIInChI=1S/C14H9ClF2O2/c1-7-12(4-9(14(18)19)5-13(7)17)8-2-10(15)6-11(16)3-8/h2-6H,1H3,(H,18,19)
InChIKeyXGPVYRIGTKOKBW-UHFFFAOYSA-N
XLogP4.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.67
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(3,5-dichlorophenyl)-5-fluoro-4-methylbenzoic acid
CID 176508654
4-(3-chloro-5-fluorophenyl)-3-fluorobenzoic acid
CID 53226890
3-fluoro-5-(3-hydroxyphenyl)-4-methylbenzoic acid
CID 176508639
3-chloro-5-(2-fluorophenyl)benzoic acid
CID 46314465
3-fluoro-5-(3-methoxyphenyl)-4-methylbenzoic acid
CID 176508636
3-fluoro-5-(2-fluoro-5-methoxycarbonylphenyl)benzoic acid
CID 53227934
4-(3-chloro-5-fluorophenyl)-2-(trifluoromethyl)benzoic acid
CID 107333287
3-chloro-5-(5-fluoro-2-methoxyphenyl)benzoic acid
CID 53226601
5-chloro-2-(3,5-difluorophenyl)benzoic acid
CID 82107209
3-chloro-5-(3-cyano-5-fluorophenyl)benzoic acid
CID 114020598
3-(3-fluoro-5-methylphenyl)-4-methylbenzoic acid
CID 81476712
3-fluoro-5-(2-methoxyphenyl)-4-methylbenzoic acid
CID 176508630

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-5-fluorophenyl)-5-fluoro-4-methylbenzoic acid?
The IUPAC name of 3-(3-chloro-5-fluorophenyl)-5-fluoro-4-methylbenzoic acid (CID 176508653) is 3-(3-chloro-5-fluorophenyl)-5-fluoro-4-methylbenzoic acid.
What is the SMILES notation for 3-(3-chloro-5-fluorophenyl)-5-fluoro-4-methylbenzoic acid?
The canonical SMILES for 3-(3-chloro-5-fluorophenyl)-5-fluoro-4-methylbenzoic acid is Cc1c(F)cc(C(=O)O)cc1-c1cc(F)cc(Cl)c1.
What is the InChIKey of 3-(3-chloro-5-fluorophenyl)-5-fluoro-4-methylbenzoic acid?
The InChIKey is XGPVYRIGTKOKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF2O2/c1-7-12(4-9(14(18)19)5-13(7)17)8-2-10(15)6-11(16)3-8/h2-6H,1H3,(H,18,19).
What are the key properties of 3-(3-chloro-5-fluorophenyl)-5-fluoro-4-methylbenzoic acid?
3-(3-chloro-5-fluorophenyl)-5-fluoro-4-methylbenzoic acid has a molecular weight of 282.67 g/mol, XLogP of 4.29, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-5-fluorophenyl)-5-fluoro-4-methylbenzoic acid is sourced from PubChem (CID 176508653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).