3-(3-fluoro-4-methylphenyl)-5-(trifluoromethoxy)benzoic acid

C15H10F4O3 — CID 156591979

IUPAC3-(3-fluoro-4-methylphenyl)-5-(trifluoromethoxy)benzoic acid
SMILESCc1ccc(-c2cc(OC(F)(F)F)cc(C(=O)O)c2)cc1F
InChIInChI=1S/C15H10F4O3/c1-8-2-3-9(7-13(8)16)10-4-11(14(20)21)6-12(5-10)22-15(17,18)19/h2-7H,1H3,(H,20,21)
InChIKeyYRXNEICNXRTWJH-UHFFFAOYSA-N
MW314.23 g/mol
LogP4.40
Rot. Bonds3

About 3-(3-fluoro-4-methylphenyl)-5-(trifluoromethoxy)benzoic acid

3-(3-fluoro-4-methylphenyl)-5-(trifluoromethoxy)benzoic acid (PubChem CID 156591979) has the molecular formula C15H10F4O3 and a molecular weight of 314.23 g/mol. Its IUPAC name is 3-(3-fluoro-4-methylphenyl)-5-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name3-(3-fluoro-4-methylphenyl)-5-(trifluoromethoxy)benzoic acid
PubChem CID156591979
Molecular FormulaC15H10F4O3
Molecular Weight314.23 g/mol
Exact Mass314.06
IUPAC Name3-(3-fluoro-4-methylphenyl)-5-(trifluoromethoxy)benzoic acid
SMILESCc1ccc(-c2cc(OC(F)(F)F)cc(C(=O)O)c2)cc1F
InChIInChI=1S/C15H10F4O3/c1-8-2-3-9(7-13(8)16)10-4-11(14(20)21)6-12(5-10)22-15(17,18)19/h2-7H,1H3,(H,20,21)
InChIKeyYRXNEICNXRTWJH-UHFFFAOYSA-N
XLogP4.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(trifluoromethoxy)-5-(3,4,5-trifluorophenyl)benzoic acid
CID 172650695
3-(3-fluoro-4-methylphenyl)-5-(trifluoromethoxy)phenol
CID 53221967
3-fluoro-5-[4-(trifluoromethoxy)phenyl]benzoic acid
CID 53228260
2-fluoro-4-[3-hydroxy-5-(trifluoromethoxy)phenyl]benzoic acid
CID 53222099
3-(4-fluoro-3-methylphenyl)-5-(trifluoromethoxy)phenol
CID 53221969
4-[3-hydroxy-5-(trifluoromethoxy)phenyl]benzoic acid
CID 53222015
3-(2,6-difluorophenyl)-5-methoxybenzoic acid
CID 53225965
4-fluoro-5-methyl-2-[3-(trifluoromethoxy)phenyl]benzoic acid
CID 172914115
2-methyl-5-(trifluoromethoxy)benzoic acid
CID 58839058
methyl 3-fluoro-5-[3-(trifluoromethoxy)phenyl]benzoate
CID 75488260
6-methylazulene-2-carboxylic acid
CID 57055895
methyl 2-fluoro-4-[3-(trifluoromethoxy)phenyl]benzoate
CID 134635067

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-methylphenyl)-5-(trifluoromethoxy)benzoic acid?
The IUPAC name of 3-(3-fluoro-4-methylphenyl)-5-(trifluoromethoxy)benzoic acid (CID 156591979) is 3-(3-fluoro-4-methylphenyl)-5-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 3-(3-fluoro-4-methylphenyl)-5-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 3-(3-fluoro-4-methylphenyl)-5-(trifluoromethoxy)benzoic acid is Cc1ccc(-c2cc(OC(F)(F)F)cc(C(=O)O)c2)cc1F.
What is the InChIKey of 3-(3-fluoro-4-methylphenyl)-5-(trifluoromethoxy)benzoic acid?
The InChIKey is YRXNEICNXRTWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F4O3/c1-8-2-3-9(7-13(8)16)10-4-11(14(20)21)6-12(5-10)22-15(17,18)19/h2-7H,1H3,(H,20,21).
What are the key properties of 3-(3-fluoro-4-methylphenyl)-5-(trifluoromethoxy)benzoic acid?
3-(3-fluoro-4-methylphenyl)-5-(trifluoromethoxy)benzoic acid has a molecular weight of 314.23 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-methylphenyl)-5-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 156591979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).