4,5-difluoro-2-[3-(trifluoromethyl)phenyl]benzoic acid

C14H7F5O2 — CID 118812821

IUPAC4,5-difluoro-2-[3-(trifluoromethyl)phenyl]benzoic acid
SMILESO=C(O)c1cc(F)c(F)cc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H7F5O2/c15-11-5-9(10(13(20)21)6-12(11)16)7-2-1-3-8(4-7)14(17,18)19/h1-6H,(H,20,21)
InChIKeyYWSFVDJISCHJMH-UHFFFAOYSA-N
MW302.20 g/mol
LogP4.35
Rot. Bonds2

About 4,5-difluoro-2-[3-(trifluoromethyl)phenyl]benzoic acid

4,5-difluoro-2-[3-(trifluoromethyl)phenyl]benzoic acid (PubChem CID 118812821) has the molecular formula C14H7F5O2 and a molecular weight of 302.20 g/mol. Its IUPAC name is 4,5-difluoro-2-[3-(trifluoromethyl)phenyl]benzoic acid.

Molecular Properties

Compound Name4,5-difluoro-2-[3-(trifluoromethyl)phenyl]benzoic acid
PubChem CID118812821
Molecular FormulaC14H7F5O2
Molecular Weight302.20 g/mol
Exact Mass302.04
IUPAC Name4,5-difluoro-2-[3-(trifluoromethyl)phenyl]benzoic acid
SMILESO=C(O)c1cc(F)c(F)cc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H7F5O2/c15-11-5-9(10(13(20)21)6-12(11)16)7-2-1-3-8(4-7)14(17,18)19/h1-6H,(H,20,21)
InChIKeyYWSFVDJISCHJMH-UHFFFAOYSA-N
XLogP4.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.20
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-fluoro-3-[3-(trifluoromethyl)phenyl]benzoic acid
CID 52984137
2-methyl-3-[3-(trifluoromethyl)phenyl]benzoic acid
CID 53227606
2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylic acid
CID 166784470
2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]benzoic acid
CID 87086730
5-fluoro-2-[3-(trifluoromethyl)phenyl]pyridine-4-carboxylic acid
CID 133089636
1-ethyl-4-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid
CID 117223527
1-fluoro-2-[3-(trifluoromethyl)phenyl]benzene
CID 46311910
5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]benzoyl chloride
CID 118851557
2-(3-tert-butylphenyl)-4,5-dimethylbenzoic acid
CID 71098671
5-chloro-2-[3-(trifluoromethyl)phenyl]benzamide
CID 118822797
3-fluoro-4-[3-(trifluoromethyl)phenyl]benzoyl chloride
CID 134620216
4-oxo-3-[3-(trifluoromethyl)phenyl]quinolizine-1-carboxylic acid
CID 19020453

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-2-[3-(trifluoromethyl)phenyl]benzoic acid?
The IUPAC name of 4,5-difluoro-2-[3-(trifluoromethyl)phenyl]benzoic acid (CID 118812821) is 4,5-difluoro-2-[3-(trifluoromethyl)phenyl]benzoic acid.
What is the SMILES notation for 4,5-difluoro-2-[3-(trifluoromethyl)phenyl]benzoic acid?
The canonical SMILES for 4,5-difluoro-2-[3-(trifluoromethyl)phenyl]benzoic acid is O=C(O)c1cc(F)c(F)cc1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4,5-difluoro-2-[3-(trifluoromethyl)phenyl]benzoic acid?
The InChIKey is YWSFVDJISCHJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F5O2/c15-11-5-9(10(13(20)21)6-12(11)16)7-2-1-3-8(4-7)14(17,18)19/h1-6H,(H,20,21).
What are the key properties of 4,5-difluoro-2-[3-(trifluoromethyl)phenyl]benzoic acid?
4,5-difluoro-2-[3-(trifluoromethyl)phenyl]benzoic acid has a molecular weight of 302.20 g/mol, XLogP of 4.35, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-2-[3-(trifluoromethyl)phenyl]benzoic acid is sourced from PubChem (CID 118812821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).