2-methoxy-4-[3-(trifluoromethyl)phenyl]benzoic acid

C15H11F3O3 — CID 53227617

IUPAC2-methoxy-4-[3-(trifluoromethyl)phenyl]benzoic acid
SMILESCOc1cc(-c2cccc(C(F)(F)F)c2)ccc1C(=O)O
InChIInChI=1S/C15H11F3O3/c1-21-13-8-10(5-6-12(13)14(19)20)9-3-2-4-11(7-9)15(16,17)18/h2-8H,1H3,(H,19,20)
InChIKeyLCINQJFPYOGNHP-UHFFFAOYSA-N
MW296.24 g/mol
LogP4.08
Rot. Bonds3

About 2-methoxy-4-[3-(trifluoromethyl)phenyl]benzoic acid

2-methoxy-4-[3-(trifluoromethyl)phenyl]benzoic acid (PubChem CID 53227617) has the molecular formula C15H11F3O3 and a molecular weight of 296.24 g/mol. Its IUPAC name is 2-methoxy-4-[3-(trifluoromethyl)phenyl]benzoic acid.

Molecular Properties

Compound Name2-methoxy-4-[3-(trifluoromethyl)phenyl]benzoic acid
PubChem CID53227617
Molecular FormulaC15H11F3O3
Molecular Weight296.24 g/mol
Exact Mass296.07
IUPAC Name2-methoxy-4-[3-(trifluoromethyl)phenyl]benzoic acid
SMILESCOc1cc(-c2cccc(C(F)(F)F)c2)ccc1C(=O)O
InChIInChI=1S/C15H11F3O3/c1-21-13-8-10(5-6-12(13)14(19)20)9-3-2-4-11(7-9)15(16,17)18/h2-8H,1H3,(H,19,20)
InChIKeyLCINQJFPYOGNHP-UHFFFAOYSA-N
XLogP4.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.24
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methoxy-4-(trifluoromethyl)benzoic acid
CID 3690873
2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]benzoic acid
CID 87086730
4-(3-aminophenyl)-2-methoxybenzoic acid
CID 53224921
2-methoxy-1-methyl-4-[3-(trifluoromethyl)phenyl]benzene
CID 134627143
5-[3-(trifluoromethyl)phenyl]-2-trimethylsilyloxybenzoic acid
CID 167719114
4-(3,5-difluorophenyl)-2-methoxybenzoic acid
CID 53225906
4-(3-fluoro-4-methoxyphenyl)-2-methoxybenzoic acid
CID 53226547
methyl 4-[3-(trifluoromethyl)phenyl]benzoate
CID 1393419
methyl 2-fluoro-5-[3-(trifluoromethyl)phenyl]benzoate
CID 75488127
ethyl 2-(trifluoromethoxy)-4-[3-(trifluoromethyl)phenyl]benzoate
CID 134622584
4-(3-carboxy-5-hydroxyphenyl)-2-methoxybenzoic acid
CID 170646989
2-methyl-3-[3-(trifluoromethyl)phenyl]benzoic acid
CID 53227606

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[3-(trifluoromethyl)phenyl]benzoic acid?
The IUPAC name of 2-methoxy-4-[3-(trifluoromethyl)phenyl]benzoic acid (CID 53227617) is 2-methoxy-4-[3-(trifluoromethyl)phenyl]benzoic acid.
What is the SMILES notation for 2-methoxy-4-[3-(trifluoromethyl)phenyl]benzoic acid?
The canonical SMILES for 2-methoxy-4-[3-(trifluoromethyl)phenyl]benzoic acid is COc1cc(-c2cccc(C(F)(F)F)c2)ccc1C(=O)O.
What is the InChIKey of 2-methoxy-4-[3-(trifluoromethyl)phenyl]benzoic acid?
The InChIKey is LCINQJFPYOGNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3O3/c1-21-13-8-10(5-6-12(13)14(19)20)9-3-2-4-11(7-9)15(16,17)18/h2-8H,1H3,(H,19,20).
What are the key properties of 2-methoxy-4-[3-(trifluoromethyl)phenyl]benzoic acid?
2-methoxy-4-[3-(trifluoromethyl)phenyl]benzoic acid has a molecular weight of 296.24 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[3-(trifluoromethyl)phenyl]benzoic acid is sourced from PubChem (CID 53227617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).