3-fluoro-5-[4-(trifluoromethoxy)phenyl]benzoic acid

C14H8F4O3 — CID 53228260

IUPAC3-fluoro-5-[4-(trifluoromethoxy)phenyl]benzoic acid
SMILESO=C(O)c1cc(F)cc(-c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C14H8F4O3/c15-11-6-9(5-10(7-11)13(19)20)8-1-3-12(4-2-8)21-14(16,17)18/h1-7H,(H,19,20)
InChIKeyFKMRKQCNRLNSHI-UHFFFAOYSA-N
MW300.21 g/mol
LogP4.09
Rot. Bonds3

About 3-fluoro-5-[4-(trifluoromethoxy)phenyl]benzoic acid

3-fluoro-5-[4-(trifluoromethoxy)phenyl]benzoic acid (PubChem CID 53228260) has the molecular formula C14H8F4O3 and a molecular weight of 300.21 g/mol. Its IUPAC name is 3-fluoro-5-[4-(trifluoromethoxy)phenyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-5-[4-(trifluoromethoxy)phenyl]benzoic acid
PubChem CID53228260
Molecular FormulaC14H8F4O3
Molecular Weight300.21 g/mol
Exact Mass300.04
IUPAC Name3-fluoro-5-[4-(trifluoromethoxy)phenyl]benzoic acid
SMILESO=C(O)c1cc(F)cc(-c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C14H8F4O3/c15-11-6-9(5-10(7-11)13(19)20)8-1-3-12(4-2-8)21-14(16,17)18/h1-7H,(H,19,20)
InChIKeyFKMRKQCNRLNSHI-UHFFFAOYSA-N
XLogP4.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.21
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-fluoro-3,5-bis[4-(trifluoromethoxy)phenyl]benzene
CID 164895353
3-(3-fluoro-4-methylphenyl)-5-(trifluoromethoxy)benzoic acid
CID 156591979
4-(trifluoromethoxy)benzoic acid;hydrochloride
CID 70271899
3-[4-(carboxymethyl)phenyl]-5-fluorobenzoic acid
CID 70699869
3-(trifluoromethoxy)-5-(3,4,5-trifluorophenyl)benzoic acid
CID 172650695
3-chloro-5-[4-(trifluoromethoxy)phenyl]benzoyl chloride
CID 134629860
3-fluoro-5-[4-(N-phenylanilino)phenyl]benzoic acid
CID 122695501
4-[3-hydroxy-5-(trifluoromethoxy)phenyl]benzoic acid
CID 53222015
2-hydroxy-4-[4-(trifluoromethoxy)phenyl]benzoic acid
CID 53228258
methyl 3-fluoro-5-[3-(trifluoromethoxy)phenyl]benzoate
CID 75488260
4-[4-(trifluoromethoxy)phenyl]benzoate
CID 7016769
4-(3-fluoro-5-methoxyphenyl)benzoic acid
CID 68930625

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[4-(trifluoromethoxy)phenyl]benzoic acid?
The IUPAC name of 3-fluoro-5-[4-(trifluoromethoxy)phenyl]benzoic acid (CID 53228260) is 3-fluoro-5-[4-(trifluoromethoxy)phenyl]benzoic acid.
What is the SMILES notation for 3-fluoro-5-[4-(trifluoromethoxy)phenyl]benzoic acid?
The canonical SMILES for 3-fluoro-5-[4-(trifluoromethoxy)phenyl]benzoic acid is O=C(O)c1cc(F)cc(-c2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of 3-fluoro-5-[4-(trifluoromethoxy)phenyl]benzoic acid?
The InChIKey is FKMRKQCNRLNSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F4O3/c15-11-6-9(5-10(7-11)13(19)20)8-1-3-12(4-2-8)21-14(16,17)18/h1-7H,(H,19,20).
What are the key properties of 3-fluoro-5-[4-(trifluoromethoxy)phenyl]benzoic acid?
3-fluoro-5-[4-(trifluoromethoxy)phenyl]benzoic acid has a molecular weight of 300.21 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[4-(trifluoromethoxy)phenyl]benzoic acid is sourced from PubChem (CID 53228260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).