4-(3-chloro-5-fluorophenyl)-3-fluorobenzoic acid

C13H7ClF2O2 — CID 53226890

IUPAC4-(3-chloro-5-fluorophenyl)-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2cc(F)cc(Cl)c2)c(F)c1
InChIInChI=1S/C13H7ClF2O2/c14-9-3-8(4-10(15)6-9)11-2-1-7(13(17)18)5-12(11)16/h1-6H,(H,17,18)
InChIKeyVLBASAJZSPEHPF-UHFFFAOYSA-N
MW268.65 g/mol
LogP3.98
Rot. Bonds2

About 4-(3-chloro-5-fluorophenyl)-3-fluorobenzoic acid

4-(3-chloro-5-fluorophenyl)-3-fluorobenzoic acid (PubChem CID 53226890) has the molecular formula C13H7ClF2O2 and a molecular weight of 268.65 g/mol. Its IUPAC name is 4-(3-chloro-5-fluorophenyl)-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-(3-chloro-5-fluorophenyl)-3-fluorobenzoic acid
PubChem CID53226890
Molecular FormulaC13H7ClF2O2
Molecular Weight268.65 g/mol
Exact Mass268.01
IUPAC Name4-(3-chloro-5-fluorophenyl)-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2cc(F)cc(Cl)c2)c(F)c1
InChIInChI=1S/C13H7ClF2O2/c14-9-3-8(4-10(15)6-9)11-2-1-7(13(17)18)5-12(11)16/h1-6H,(H,17,18)
InChIKeyVLBASAJZSPEHPF-UHFFFAOYSA-N
XLogP3.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.65
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(3-chloro-5-fluorophenyl)-5-fluoro-4-methylbenzoic acid
CID 176508653
4-(3-chloro-5-fluorophenyl)-3-fluorophenol
CID 53219503
3-fluoro-4-(2,3,4,5,6-pentachlorophenyl)benzoic acid
CID 134620174
4-(2,4-dichlorophenyl)-3-fluorobenzoic acid
CID 53211306
3-chloro-4-(3,5-dichlorophenyl)benzoic acid
CID 114879100
3-fluoro-4-(4-fluoro-2,6-dimethylphenyl)benzoic acid
CID 106879243
4-(2,6-dichlorophenyl)-3-fluorobenzoic acid
CID 119008734
5-chloro-2-(3,5-difluorophenyl)benzoic acid
CID 82107209
3-chloro-5-(2-fluorophenyl)benzoic acid
CID 46314465
4-(3-carboxy-5-fluorophenyl)-3-hydroxybenzoic acid
CID 53227336
4-(4-aminophenyl)-3-fluorobenzoic acid
CID 166791377
4-(2,6-difluoro-3-methylphenyl)-3-fluorobenzoic acid
CID 82822983

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-5-fluorophenyl)-3-fluorobenzoic acid?
The IUPAC name of 4-(3-chloro-5-fluorophenyl)-3-fluorobenzoic acid (CID 53226890) is 4-(3-chloro-5-fluorophenyl)-3-fluorobenzoic acid.
What is the SMILES notation for 4-(3-chloro-5-fluorophenyl)-3-fluorobenzoic acid?
The canonical SMILES for 4-(3-chloro-5-fluorophenyl)-3-fluorobenzoic acid is O=C(O)c1ccc(-c2cc(F)cc(Cl)c2)c(F)c1.
What is the InChIKey of 4-(3-chloro-5-fluorophenyl)-3-fluorobenzoic acid?
The InChIKey is VLBASAJZSPEHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClF2O2/c14-9-3-8(4-10(15)6-9)11-2-1-7(13(17)18)5-12(11)16/h1-6H,(H,17,18).
What are the key properties of 4-(3-chloro-5-fluorophenyl)-3-fluorobenzoic acid?
4-(3-chloro-5-fluorophenyl)-3-fluorobenzoic acid has a molecular weight of 268.65 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-5-fluorophenyl)-3-fluorobenzoic acid is sourced from PubChem (CID 53226890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).