4-[[[4-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid

C16H12F3NO3 — CID 729657

IUPAC4-[[[4-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C16H12F3NO3/c17-16(18,19)13-7-5-11(6-8-13)14(21)20-9-10-1-3-12(4-2-10)15(22)23/h1-8H,9H2,(H,20,21)(H,22,23)
InChIKeyOVTGRKNVGAQYKF-UHFFFAOYSA-N
MW323.27 g/mol
LogP3.33
Rot. Bonds4

About 4-[[[4-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid

4-[[[4-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid (PubChem CID 729657) has the molecular formula C16H12F3NO3 and a molecular weight of 323.27 g/mol. Its IUPAC name is 4-[[[4-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[4-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid
PubChem CID729657
Molecular FormulaC16H12F3NO3
Molecular Weight323.27 g/mol
Exact Mass323.08
IUPAC Name4-[[[4-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C16H12F3NO3/c17-16(18,19)13-7-5-11(6-8-13)14(21)20-9-10-1-3-12(4-2-10)15(22)23/h1-8H,9H2,(H,20,21)(H,22,23)
InChIKeyOVTGRKNVGAQYKF-UHFFFAOYSA-N
XLogP3.33
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.27
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[4-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid (CID 729657) is 4-[[[4-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[4-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[4-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[[[4-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid?
The InChIKey is OVTGRKNVGAQYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO3/c17-16(18,19)13-7-5-11(6-8-13)14(21)20-9-10-1-3-12(4-2-10)15(22)23/h1-8H,9H2,(H,20,21)(H,22,23).
What are the key properties of 4-[[[4-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid?
4-[[[4-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid has a molecular weight of 323.27 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 729657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).