4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-fluorobenzoic acid

C16H9F7O3 — CID 22314504

IUPAC4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1F
InChIInChI=1S/C16H9F7O3/c17-13-6-11(1-2-12(13)14(24)25)26-7-8-3-9(15(18,19)20)5-10(4-8)16(21,22)23/h1-6H,7H2,(H,24,25)
InChIKeyLXWKJRDXDXAGEA-UHFFFAOYSA-N
MW382.23 g/mol
LogP5.14
Rot. Bonds4

About 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-fluorobenzoic acid

4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-fluorobenzoic acid (PubChem CID 22314504) has the molecular formula C16H9F7O3 and a molecular weight of 382.23 g/mol. Its IUPAC name is 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-fluorobenzoic acid
PubChem CID22314504
Molecular FormulaC16H9F7O3
Molecular Weight382.23 g/mol
Exact Mass382.04
IUPAC Name4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1F
InChIInChI=1S/C16H9F7O3/c17-13-6-11(1-2-12(13)14(24)25)26-7-8-3-9(15(18,19)20)5-10(4-8)16(21,22)23/h1-6H,7H2,(H,24,25)
InChIKeyLXWKJRDXDXAGEA-UHFFFAOYSA-N
XLogP5.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.23
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-fluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-fluoro-4-(3,3,3-trifluoropropoxy)benzoic acid
CID 69019004
4-[(4-bromo-3-fluorophenoxy)methyl]-2-fluorobenzoic acid
CID 106698455
4-[(3-bromophenyl)methoxy]-2-fluorobenzoic acid
CID 113437320
4-phenylmethoxy-2-(trifluoromethyl)benzoic acid;hydrochloride
CID 67852873
2-methyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzoic acid
CID 117220530
2-fluoro-4-[(2-fluoro-4-methoxyphenyl)methoxy]benzoic acid
CID 107675360
4-(3-aminopropoxy)-2-fluorobenzoic acid
CID 107675382
2-fluoro-4-[(1-methylpyrazol-4-yl)methoxy]benzoic acid
CID 107675415
2-fluoro-4-(3-hydroxy-2-methylpropoxy)benzoic acid
CID 107675405
2-fluoro-4-[(5-fluoro-2-methylphenyl)methoxy]benzoic acid
CID 107675308
4-[(2,5-dimethylphenyl)methoxy]-2-fluorobenzoic acid
CID 107675339
2-fluoro-4-[(4-methylphenyl)methoxy]benzoic acid;[2-fluoro-4-[(4-methylphenyl)methoxy]phenyl]methanol
CID 158646614

Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-fluorobenzoic acid?
The IUPAC name of 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-fluorobenzoic acid (CID 22314504) is 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-fluorobenzoic acid?
The canonical SMILES for 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-fluorobenzoic acid is O=C(O)c1ccc(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1F.
What is the InChIKey of 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-fluorobenzoic acid?
The InChIKey is LXWKJRDXDXAGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F7O3/c17-13-6-11(1-2-12(13)14(24)25)26-7-8-3-9(15(18,19)20)5-10(4-8)16(21,22)23/h1-6H,7H2,(H,24,25).
What are the key properties of 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-fluorobenzoic acid?
4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-fluorobenzoic acid has a molecular weight of 382.23 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-fluorobenzoic acid is sourced from PubChem (CID 22314504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).