3-[(2,3,6-trifluorobenzoyl)amino]benzoic acid;hydrochloride

C14H9ClF3NO3 — CID 67278416

IUPAC3-[(2,3,6-trifluorobenzoyl)amino]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1cccc(NC(=O)c2c(F)ccc(F)c2F)c1
InChIInChI=1S/C14H8F3NO3.ClH/c15-9-4-5-10(16)12(17)11(9)13(19)18-8-3-1-2-7(6-8)14(20)21;/h1-6H,(H,18,19)(H,20,21);1H
InChIKeyYSGWCKGHUYYYTP-UHFFFAOYSA-N
MW331.68 g/mol
LogP3.48
Rot. Bonds3

About 3-[(2,3,6-trifluorobenzoyl)amino]benzoic acid;hydrochloride

3-[(2,3,6-trifluorobenzoyl)amino]benzoic acid;hydrochloride (PubChem CID 67278416) has the molecular formula C14H9ClF3NO3 and a molecular weight of 331.68 g/mol. Its IUPAC name is 3-[(2,3,6-trifluorobenzoyl)amino]benzoic acid;hydrochloride.

Molecular Properties

Compound Name3-[(2,3,6-trifluorobenzoyl)amino]benzoic acid;hydrochloride
PubChem CID67278416
Molecular FormulaC14H9ClF3NO3
Molecular Weight331.68 g/mol
Exact Mass331.02
IUPAC Name3-[(2,3,6-trifluorobenzoyl)amino]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1cccc(NC(=O)c2c(F)ccc(F)c2F)c1
InChIInChI=1S/C14H8F3NO3.ClH/c15-9-4-5-10(16)12(17)11(9)13(19)18-8-3-1-2-7(6-8)14(20)21;/h1-6H,(H,18,19)(H,20,21);1H
InChIKeyYSGWCKGHUYYYTP-UHFFFAOYSA-N
XLogP3.48
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.68
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-[(2,6-difluoro-3-methylbenzoyl)amino]benzoic acid
CID 82798153
3-[(3,4,5-trifluorobenzoyl)amino]benzoic acid
CID 63183542
3-[(2,3,4-trifluorophenyl)carbamoylamino]benzoic acid
CID 108892424
3-[[4-[(3-carboxyphenyl)carbamoyl]-2,5-dimethylfuran-3-carbonyl]amino]benzoic acid
CID 1267744
3-[(2-fluoro-4-hydroxybenzoyl)amino]benzoic acid
CID 107674682
2,6-difluoro-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 26289494
3-[(4-fluoro-3-methylphenyl)carbamoyl]benzoic acid
CID 62812413
3-[(2-chlorobenzoyl)amino]benzoic acid;hydrochloride
CID 67246588
3-[(2-chloro-6-fluorobenzoyl)amino]benzoyl chloride
CID 23150024
3-[(3-nitrobenzoyl)amino]benzoic acid;hydrochloride
CID 67278750
3-[(4-methylsulfanylbenzoyl)amino]benzoic acid
CID 43238382
3-[[4-(trifluoromethoxy)benzoyl]amino]benzoic acid;hydrochloride
CID 67278377

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3,6-trifluorobenzoyl)amino]benzoic acid;hydrochloride?
The IUPAC name of 3-[(2,3,6-trifluorobenzoyl)amino]benzoic acid;hydrochloride (CID 67278416) is 3-[(2,3,6-trifluorobenzoyl)amino]benzoic acid;hydrochloride.
What is the SMILES notation for 3-[(2,3,6-trifluorobenzoyl)amino]benzoic acid;hydrochloride?
The canonical SMILES for 3-[(2,3,6-trifluorobenzoyl)amino]benzoic acid;hydrochloride is Cl.O=C(O)c1cccc(NC(=O)c2c(F)ccc(F)c2F)c1.
What is the InChIKey of 3-[(2,3,6-trifluorobenzoyl)amino]benzoic acid;hydrochloride?
The InChIKey is YSGWCKGHUYYYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3NO3.ClH/c15-9-4-5-10(16)12(17)11(9)13(19)18-8-3-1-2-7(6-8)14(20)21;/h1-6H,(H,18,19)(H,20,21);1H.
What are the key properties of 3-[(2,3,6-trifluorobenzoyl)amino]benzoic acid;hydrochloride?
3-[(2,3,6-trifluorobenzoyl)amino]benzoic acid;hydrochloride has a molecular weight of 331.68 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3,6-trifluorobenzoyl)amino]benzoic acid;hydrochloride is sourced from PubChem (CID 67278416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).