4-(2,4-difluorophenyl)-2-[[4-(trifluoromethyl)benzoyl]amino]benzoic acid

C21H12F5NO3 — CID 67343027

IUPAC4-(2,4-difluorophenyl)-2-[[4-(trifluoromethyl)benzoyl]amino]benzoic acid
SMILESO=C(Nc1cc(-c2ccc(F)cc2F)ccc1C(=O)O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H12F5NO3/c22-14-6-8-15(17(23)10-14)12-3-7-16(20(29)30)18(9-12)27-19(28)11-1-4-13(5-2-11)21(24,25)26/h1-10H,(H,27,28)(H,29,30)
InChIKeyGJGDGUWJUGNZRK-UHFFFAOYSA-N
MW421.32 g/mol
LogP5.60
Rot. Bonds4

About 4-(2,4-difluorophenyl)-2-[[4-(trifluoromethyl)benzoyl]amino]benzoic acid

4-(2,4-difluorophenyl)-2-[[4-(trifluoromethyl)benzoyl]amino]benzoic acid (PubChem CID 67343027) has the molecular formula C21H12F5NO3 and a molecular weight of 421.32 g/mol. Its IUPAC name is 4-(2,4-difluorophenyl)-2-[[4-(trifluoromethyl)benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-(2,4-difluorophenyl)-2-[[4-(trifluoromethyl)benzoyl]amino]benzoic acid
PubChem CID67343027
Molecular FormulaC21H12F5NO3
Molecular Weight421.32 g/mol
Exact Mass421.07
IUPAC Name4-(2,4-difluorophenyl)-2-[[4-(trifluoromethyl)benzoyl]amino]benzoic acid
SMILESO=C(Nc1cc(-c2ccc(F)cc2F)ccc1C(=O)O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H12F5NO3/c22-14-6-8-15(17(23)10-14)12-3-7-16(20(29)30)18(9-12)27-19(28)11-1-4-13(5-2-11)21(24,25)26/h1-10H,(H,27,28)(H,29,30)
InChIKeyGJGDGUWJUGNZRK-UHFFFAOYSA-N
XLogP5.60
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.32
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2,4-difluorophenyl)-2-[(4-nitrobenzoyl)amino]benzoic acid
CID 67342960
4-fluoro-2-[(4-fluorobenzoyl)amino]benzoic acid
CID 16789233
N-[2-chloro-4-(trifluoromethyl)phenyl]-5-(2,4-difluorophenyl)-2-hydroxybenzamide
CID 164621224
2-[(4-bromobenzoyl)amino]-4-fluorobenzoic acid
CID 24709582
4-(2,4-difluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid
CID 67343940
2-[(2,4-difluorobenzoyl)amino]-4-phenylbenzoic acid
CID 67343264
N-(5-fluoro-2-pyrrolidin-1-ylphenyl)-4-(trifluoromethyl)benzamide
CID 113092377
4-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzoic acid
CID 67344510
2-benzamido-4-(3,4-difluorophenyl)benzoic acid
CID 67342195
5-(2,4-difluorophenyl)-2-fluorobenzoic acid
CID 53211194
4-amino-2-[(4-fluorobenzoyl)amino]benzoic acid
CID 63116302
4-fluoro-2-[(4-methoxybenzoyl)amino]benzoic acid
CID 16785950

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluorophenyl)-2-[[4-(trifluoromethyl)benzoyl]amino]benzoic acid?
The IUPAC name of 4-(2,4-difluorophenyl)-2-[[4-(trifluoromethyl)benzoyl]amino]benzoic acid (CID 67343027) is 4-(2,4-difluorophenyl)-2-[[4-(trifluoromethyl)benzoyl]amino]benzoic acid.
What is the SMILES notation for 4-(2,4-difluorophenyl)-2-[[4-(trifluoromethyl)benzoyl]amino]benzoic acid?
The canonical SMILES for 4-(2,4-difluorophenyl)-2-[[4-(trifluoromethyl)benzoyl]amino]benzoic acid is O=C(Nc1cc(-c2ccc(F)cc2F)ccc1C(=O)O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-(2,4-difluorophenyl)-2-[[4-(trifluoromethyl)benzoyl]amino]benzoic acid?
The InChIKey is GJGDGUWJUGNZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F5NO3/c22-14-6-8-15(17(23)10-14)12-3-7-16(20(29)30)18(9-12)27-19(28)11-1-4-13(5-2-11)21(24,25)26/h1-10H,(H,27,28)(H,29,30).
What are the key properties of 4-(2,4-difluorophenyl)-2-[[4-(trifluoromethyl)benzoyl]amino]benzoic acid?
4-(2,4-difluorophenyl)-2-[[4-(trifluoromethyl)benzoyl]amino]benzoic acid has a molecular weight of 421.32 g/mol, XLogP of 5.60, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluorophenyl)-2-[[4-(trifluoromethyl)benzoyl]amino]benzoic acid is sourced from PubChem (CID 67343027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).