3-amino-2-methanimidoyl-4-(trifluoromethyl)benzoic acid

C9H7F3N2O2 — CID 176942167

IUPAC3-amino-2-methanimidoyl-4-(trifluoromethyl)benzoic acid
SMILES[H]/N=C/c1c(C(=O)O)ccc(C(F)(F)F)c1N
InChIInChI=1S/C9H7F3N2O2/c10-9(11,12)6-2-1-4(8(15)16)5(3-13)7(6)14/h1-3,13H,14H2,(H,15,16)/b13-3+
InChIKeyLCMITEMAOGUXQI-QLKAYGNNSA-N
MW232.16 g/mol
LogP1.98
Rot. Bonds2

About 3-amino-2-methanimidoyl-4-(trifluoromethyl)benzoic acid

3-amino-2-methanimidoyl-4-(trifluoromethyl)benzoic acid (PubChem CID 176942167) has the molecular formula C9H7F3N2O2 and a molecular weight of 232.16 g/mol. Its IUPAC name is 3-amino-2-methanimidoyl-4-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-amino-2-methanimidoyl-4-(trifluoromethyl)benzoic acid
PubChem CID176942167
Molecular FormulaC9H7F3N2O2
Molecular Weight232.16 g/mol
Exact Mass232.05
IUPAC Name3-amino-2-methanimidoyl-4-(trifluoromethyl)benzoic acid
SMILES[H]/N=C/c1c(C(=O)O)ccc(C(F)(F)F)c1N
InChIInChI=1S/C9H7F3N2O2/c10-9(11,12)6-2-1-4(8(15)16)5(3-13)7(6)14/h1-3,13H,14H2,(H,15,16)/b13-3+
InChIKeyLCMITEMAOGUXQI-QLKAYGNNSA-N
XLogP1.98
TPSA87.17 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.16
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-amino-2-chloro-4-(trifluoromethyl)benzoic acid
CID 84701475
2-chloro-1-[2,3-diamino-4-(trifluoromethyl)phenyl]ethanone
CID 171013772
2-methoxy-4-(trifluoromethyl)benzene-1,3-dicarboxylic acid
CID 54088454
3-chloro-2-fluoro-4-(trifluoromethyl)benzoic acid
CID 86277703
[4-carboxy-3-(trifluoromethyl)phenyl]-trimethylazanium
CID 87200170
4-Fluoro-2-(trifluoromethyl)benzoic acid, sodium salt
CID 178187701
4-(4-aminophenyl)sulfanyl-2-(trifluoromethyl)benzoic acid
CID 91879975
2-[2-amino-3-(trifluoromethyl)phenyl]-2-propylpentanoic acid
CID 106702342
1-[2-amino-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone
CID 98461840
4-[2-[4-carboxy-3-(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(trifluoromethyl)benzoic acid
CID 22908511
[3-carboxy-4-(trifluoromethyl)phenyl]-trimethylazanium;trifluoromethanesulfonic acid
CID 87200181
4-(methoxymethyl)-2-(trifluoromethyl)benzoic acid
CID 117220672

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methanimidoyl-4-(trifluoromethyl)benzoic acid?
The IUPAC name of 3-amino-2-methanimidoyl-4-(trifluoromethyl)benzoic acid (CID 176942167) is 3-amino-2-methanimidoyl-4-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-amino-2-methanimidoyl-4-(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-amino-2-methanimidoyl-4-(trifluoromethyl)benzoic acid is [H]/N=C/c1c(C(=O)O)ccc(C(F)(F)F)c1N.
What is the InChIKey of 3-amino-2-methanimidoyl-4-(trifluoromethyl)benzoic acid?
The InChIKey is LCMITEMAOGUXQI-QLKAYGNNSA-N. The full InChI is InChI=1S/C9H7F3N2O2/c10-9(11,12)6-2-1-4(8(15)16)5(3-13)7(6)14/h1-3,13H,14H2,(H,15,16)/b13-3+.
What are the key properties of 3-amino-2-methanimidoyl-4-(trifluoromethyl)benzoic acid?
3-amino-2-methanimidoyl-4-(trifluoromethyl)benzoic acid has a molecular weight of 232.16 g/mol, XLogP of 1.98, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methanimidoyl-4-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 176942167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).