3-fluoro-4-(2,4,5-trifluorophenyl)benzoic acid

C13H6F4O2 — CID 115503073

IUPAC3-fluoro-4-(2,4,5-trifluorophenyl)benzoic acid
SMILESO=C(O)c1ccc(-c2cc(F)c(F)cc2F)c(F)c1
InChIInChI=1S/C13H6F4O2/c14-9-3-6(13(18)19)1-2-7(9)8-4-11(16)12(17)5-10(8)15/h1-5H,(H,18,19)
InChIKeyNWSUIABRDKMFGR-UHFFFAOYSA-N
MW270.18 g/mol
LogP3.61
Rot. Bonds2

About 3-fluoro-4-(2,4,5-trifluorophenyl)benzoic acid

3-fluoro-4-(2,4,5-trifluorophenyl)benzoic acid (PubChem CID 115503073) has the molecular formula C13H6F4O2 and a molecular weight of 270.18 g/mol. Its IUPAC name is 3-fluoro-4-(2,4,5-trifluorophenyl)benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-(2,4,5-trifluorophenyl)benzoic acid
PubChem CID115503073
Molecular FormulaC13H6F4O2
Molecular Weight270.18 g/mol
Exact Mass270.03
IUPAC Name3-fluoro-4-(2,4,5-trifluorophenyl)benzoic acid
SMILESO=C(O)c1ccc(-c2cc(F)c(F)cc2F)c(F)c1
InChIInChI=1S/C13H6F4O2/c14-9-3-6(13(18)19)1-2-7(9)8-4-11(16)12(17)5-10(8)15/h1-5H,(H,18,19)
InChIKeyNWSUIABRDKMFGR-UHFFFAOYSA-N
XLogP3.61
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.18
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-(2,4-difluorophenyl)-4-fluorobenzoic acid
CID 52984009
4-(2,4-dichlorophenyl)-3-fluorobenzoic acid
CID 53211306
4-(2,4-difluorophenyl)-3-hydroxybenzoic acid
CID 53225857
3-fluoro-4-(2,3,4,5,6-pentachlorophenyl)benzoic acid
CID 134620174
4-(2,5-difluoro-4-methylphenyl)-3-hydroxybenzoic acid
CID 114103570
4-(4-aminophenyl)-3-fluorobenzoic acid
CID 166791377
4-(2-chloro-4-methylphenyl)-3-fluorobenzoic acid
CID 53226619
4-(2,4-difluoro-5-iodophenyl)-3-methylbenzoic acid
CID 123301985
3-fluoro-4-(4-fluoro-2,6-dimethylphenyl)benzoic acid
CID 106879243
4-(2,6-difluoro-3-methylphenyl)-3-fluorobenzoic acid
CID 82822983
4-(2,6-dichlorophenyl)-3-fluorobenzoic acid
CID 119008734
4-(2,4-dimethoxyphenyl)-3-fluorobenzoic acid
CID 53211675

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(2,4,5-trifluorophenyl)benzoic acid?
The IUPAC name of 3-fluoro-4-(2,4,5-trifluorophenyl)benzoic acid (CID 115503073) is 3-fluoro-4-(2,4,5-trifluorophenyl)benzoic acid.
What is the SMILES notation for 3-fluoro-4-(2,4,5-trifluorophenyl)benzoic acid?
The canonical SMILES for 3-fluoro-4-(2,4,5-trifluorophenyl)benzoic acid is O=C(O)c1ccc(-c2cc(F)c(F)cc2F)c(F)c1.
What is the InChIKey of 3-fluoro-4-(2,4,5-trifluorophenyl)benzoic acid?
The InChIKey is NWSUIABRDKMFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F4O2/c14-9-3-6(13(18)19)1-2-7(9)8-4-11(16)12(17)5-10(8)15/h1-5H,(H,18,19).
What are the key properties of 3-fluoro-4-(2,4,5-trifluorophenyl)benzoic acid?
3-fluoro-4-(2,4,5-trifluorophenyl)benzoic acid has a molecular weight of 270.18 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(2,4,5-trifluorophenyl)benzoic acid is sourced from PubChem (CID 115503073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).