2-benzamido-4-[4-(trifluoromethoxy)phenyl]benzoic acid

C21H14F3NO4 — CID 67342853

IUPAC2-benzamido-4-[4-(trifluoromethoxy)phenyl]benzoic acid
SMILESO=C(Nc1cc(-c2ccc(OC(F)(F)F)cc2)ccc1C(=O)O)c1ccccc1
InChIInChI=1S/C21H14F3NO4/c22-21(23,24)29-16-9-6-13(7-10-16)15-8-11-17(20(27)28)18(12-15)25-19(26)14-4-2-1-3-5-14/h1-12H,(H,25,26)(H,27,28)
InChIKeyIJPTYXGQQGEYLU-UHFFFAOYSA-N
MW401.34 g/mol
LogP5.20
Rot. Bonds5

About 2-benzamido-4-[4-(trifluoromethoxy)phenyl]benzoic acid

2-benzamido-4-[4-(trifluoromethoxy)phenyl]benzoic acid (PubChem CID 67342853) has the molecular formula C21H14F3NO4 and a molecular weight of 401.34 g/mol. Its IUPAC name is 2-benzamido-4-[4-(trifluoromethoxy)phenyl]benzoic acid.

Molecular Properties

Compound Name2-benzamido-4-[4-(trifluoromethoxy)phenyl]benzoic acid
PubChem CID67342853
Molecular FormulaC21H14F3NO4
Molecular Weight401.34 g/mol
Exact Mass401.09
IUPAC Name2-benzamido-4-[4-(trifluoromethoxy)phenyl]benzoic acid
SMILESO=C(Nc1cc(-c2ccc(OC(F)(F)F)cc2)ccc1C(=O)O)c1ccccc1
InChIInChI=1S/C21H14F3NO4/c22-21(23,24)29-16-9-6-13(7-10-16)15-8-11-17(20(27)28)18(12-15)25-19(26)14-4-2-1-3-5-14/h1-12H,(H,25,26)(H,27,28)
InChIKeyIJPTYXGQQGEYLU-UHFFFAOYSA-N
XLogP5.20
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.34
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-benzamido-4-(3,4-difluorophenyl)benzoic acid
CID 67342195
4-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzoic acid
CID 67344510
2-hydroxy-4-[4-(trifluoromethoxy)phenyl]benzoic acid
CID 53228258
2-benzamido-4-[4-(trifluoromethyl)phenoxy]benzoic acid
CID 67342854
5-iodo-2-[[4-(trifluoromethoxy)benzoyl]amino]benzoic acid
CID 45345893
2-benzamido-4-(3-chloro-4-fluorophenyl)benzoic acid
CID 67341971
2-[(2-hydroxy-5-phenoxybenzoyl)amino]-4-phenylbenzoic acid
CID 58508485
2-benzamido-4-(4-chloro-3-methoxyphenyl)benzoic acid
CID 174641958
2-[(3-acetyloxybenzoyl)amino]-4-phenylbenzoic acid;ethane
CID 143240188
2-[(2-carboxybenzoyl)amino]-4-phenylbenzoic acid
CID 167346908
3-[[4-(trifluoromethoxy)benzoyl]amino]benzoic acid;hydrochloride
CID 67278377
2-benzamido-4-(3-fluorophenoxy)benzoic acid
CID 67341850

Frequently Asked Questions

What is the IUPAC name of 2-benzamido-4-[4-(trifluoromethoxy)phenyl]benzoic acid?
The IUPAC name of 2-benzamido-4-[4-(trifluoromethoxy)phenyl]benzoic acid (CID 67342853) is 2-benzamido-4-[4-(trifluoromethoxy)phenyl]benzoic acid.
What is the SMILES notation for 2-benzamido-4-[4-(trifluoromethoxy)phenyl]benzoic acid?
The canonical SMILES for 2-benzamido-4-[4-(trifluoromethoxy)phenyl]benzoic acid is O=C(Nc1cc(-c2ccc(OC(F)(F)F)cc2)ccc1C(=O)O)c1ccccc1.
What is the InChIKey of 2-benzamido-4-[4-(trifluoromethoxy)phenyl]benzoic acid?
The InChIKey is IJPTYXGQQGEYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3NO4/c22-21(23,24)29-16-9-6-13(7-10-16)15-8-11-17(20(27)28)18(12-15)25-19(26)14-4-2-1-3-5-14/h1-12H,(H,25,26)(H,27,28).
What are the key properties of 2-benzamido-4-[4-(trifluoromethoxy)phenyl]benzoic acid?
2-benzamido-4-[4-(trifluoromethoxy)phenyl]benzoic acid has a molecular weight of 401.34 g/mol, XLogP of 5.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamido-4-[4-(trifluoromethoxy)phenyl]benzoic acid is sourced from PubChem (CID 67342853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).