3-[[[2-formyl-4-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid

C17H12F3NO4 — CID 178053092

IUPAC3-[[[2-formyl-4-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid
SMILESO=Cc1cc(C(F)(F)F)ccc1C(=O)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C17H12F3NO4/c18-17(19,20)13-4-5-14(12(7-13)9-22)15(23)21-8-10-2-1-3-11(6-10)16(24)25/h1-7,9H,8H2,(H,21,23)(H,24,25)
InChIKeyAZUUSFWOZMQQSB-UHFFFAOYSA-N
MW351.28 g/mol
LogP3.15
Rot. Bonds5

About 3-[[[2-formyl-4-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid

3-[[[2-formyl-4-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid (PubChem CID 178053092) has the molecular formula C17H12F3NO4 and a molecular weight of 351.28 g/mol. Its IUPAC name is 3-[[[2-formyl-4-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[2-formyl-4-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid
PubChem CID178053092
Molecular FormulaC17H12F3NO4
Molecular Weight351.28 g/mol
Exact Mass351.07
IUPAC Name3-[[[2-formyl-4-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid
SMILESO=Cc1cc(C(F)(F)F)ccc1C(=O)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C17H12F3NO4/c18-17(19,20)13-4-5-14(12(7-13)9-22)15(23)21-8-10-2-1-3-11(6-10)16(24)25/h1-7,9H,8H2,(H,21,23)(H,24,25)
InChIKeyAZUUSFWOZMQQSB-UHFFFAOYSA-N
XLogP3.15
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.28
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]benzoic acid;hydrochloride
CID 67186153
3-[[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]benzoic acid
CID 91644944
3-(trifluoromethyl)-N-[[3-[[[3-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]benzamide
CID 4076220
3-[[(2,3,4-trifluorobenzoyl)amino]methyl]benzoic acid
CID 84761710
3-(benzamidomethyl)benzoic acid;ethane
CID 90875099
3-[[(4-fluoro-2-hydroxybenzoyl)amino]methyl]benzoic acid
CID 107013440
3-[[(3-fluorobenzoyl)amino]methyl]benzoic acid
CID 60893305
3-[[(4-bromo-2-fluorobenzoyl)amino]methyl]benzoic acid
CID 60894951
3-[[3-(trifluoromethyl)anilino]methyl]benzoic acid
CID 82095988
N-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]benzamide
CID 26887208
3-[[(4-phenylbenzoyl)amino]methyl]benzoic acid
CID 108767634
3-[[(4-aminobenzoyl)amino]methyl]benzoic acid
CID 61162089

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-formyl-4-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[2-formyl-4-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid (CID 178053092) is 3-[[[2-formyl-4-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[2-formyl-4-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[2-formyl-4-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid is O=Cc1cc(C(F)(F)F)ccc1C(=O)NCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[[2-formyl-4-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid?
The InChIKey is AZUUSFWOZMQQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3NO4/c18-17(19,20)13-4-5-14(12(7-13)9-22)15(23)21-8-10-2-1-3-11(6-10)16(24)25/h1-7,9H,8H2,(H,21,23)(H,24,25).
What are the key properties of 3-[[[2-formyl-4-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid?
3-[[[2-formyl-4-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid has a molecular weight of 351.28 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-formyl-4-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 178053092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).