5-[(Z)-N'-hydroxycarbamimidoyl]-2-(trifluoromethyl)benzoic acid

C9H7F3N2O3 — CID 138585092

IUPAC5-[(Z)-N'-hydroxycarbamimidoyl]-2-(trifluoromethyl)benzoic acid
SMILESN/C(=N\O)c1ccc(C(F)(F)F)c(C(=O)O)c1
InChIInChI=1S/C9H7F3N2O3/c10-9(11,12)6-2-1-4(7(13)14-17)3-5(6)8(15)16/h1-3,17H,(H2,13,14)(H,15,16)
InChIKeyFNXAIVCZUNVAAR-UHFFFAOYSA-N
MW248.16 g/mol
LogP1.50
Rot. Bonds2

About 5-[(Z)-N'-hydroxycarbamimidoyl]-2-(trifluoromethyl)benzoic acid

5-[(Z)-N'-hydroxycarbamimidoyl]-2-(trifluoromethyl)benzoic acid (PubChem CID 138585092) has the molecular formula C9H7F3N2O3 and a molecular weight of 248.16 g/mol. Its IUPAC name is 5-[(Z)-N'-hydroxycarbamimidoyl]-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name5-[(Z)-N'-hydroxycarbamimidoyl]-2-(trifluoromethyl)benzoic acid
PubChem CID138585092
Molecular FormulaC9H7F3N2O3
Molecular Weight248.16 g/mol
Exact Mass248.04
IUPAC Name5-[(Z)-N'-hydroxycarbamimidoyl]-2-(trifluoromethyl)benzoic acid
SMILESN/C(=N\O)c1ccc(C(F)(F)F)c(C(=O)O)c1
InChIInChI=1S/C9H7F3N2O3/c10-9(11,12)6-2-1-4(7(13)14-17)3-5(6)8(15)16/h1-3,17H,(H2,13,14)(H,15,16)
InChIKeyFNXAIVCZUNVAAR-UHFFFAOYSA-N
XLogP1.50
TPSA95.91 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.16
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[(Z)-N'-hydroxycarbamimidoyl]-2-(trifluoromethyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-N'-hydroxycarbamimidoyl]-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 5-[(Z)-N'-hydroxycarbamimidoyl]-2-(trifluoromethyl)benzoic acid (CID 138585092) is 5-[(Z)-N'-hydroxycarbamimidoyl]-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 5-[(Z)-N'-hydroxycarbamimidoyl]-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 5-[(Z)-N'-hydroxycarbamimidoyl]-2-(trifluoromethyl)benzoic acid is N/C(=N\O)c1ccc(C(F)(F)F)c(C(=O)O)c1.
What is the InChIKey of 5-[(Z)-N'-hydroxycarbamimidoyl]-2-(trifluoromethyl)benzoic acid?
The InChIKey is FNXAIVCZUNVAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2O3/c10-9(11,12)6-2-1-4(7(13)14-17)3-5(6)8(15)16/h1-3,17H,(H2,13,14)(H,15,16).
What are the key properties of 5-[(Z)-N'-hydroxycarbamimidoyl]-2-(trifluoromethyl)benzoic acid?
5-[(Z)-N'-hydroxycarbamimidoyl]-2-(trifluoromethyl)benzoic acid has a molecular weight of 248.16 g/mol, XLogP of 1.50, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-N'-hydroxycarbamimidoyl]-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 138585092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).