(2-amino-5-chloro-4-fluoro-3-methanimidoylphenyl)-(3,3-difluoro-1-methylcyclobutyl)methanone

C13H12ClF3N2O — CID 134373644

IUPAC(2-amino-5-chloro-4-fluoro-3-methanimidoylphenyl)-(3,3-difluoro-1-methylcyclobutyl)methanone
SMILES[H]/N=C/c1c(N)c(C(=O)C2(C)CC(F)(F)C2)cc(Cl)c1F
InChIInChI=1S/C13H12ClF3N2O/c1-12(4-13(16,17)5-12)11(20)6-2-8(14)9(15)7(3-18)10(6)19/h2-3,18H,4-5,19H2,1H3/b18-3+
InChIKeyZVGLXLZCQZSPSN-JFQJCAQQSA-N
MW304.70 g/mol
LogP3.68
Rot. Bonds3

About (2-amino-5-chloro-4-fluoro-3-methanimidoylphenyl)-(3,3-difluoro-1-methylcyclobutyl)methanone

(2-amino-5-chloro-4-fluoro-3-methanimidoylphenyl)-(3,3-difluoro-1-methylcyclobutyl)methanone (PubChem CID 134373644) has the molecular formula C13H12ClF3N2O and a molecular weight of 304.70 g/mol. Its IUPAC name is (2-amino-5-chloro-4-fluoro-3-methanimidoylphenyl)-(3,3-difluoro-1-methylcyclobutyl)methanone.

Molecular Properties

Compound Name(2-amino-5-chloro-4-fluoro-3-methanimidoylphenyl)-(3,3-difluoro-1-methylcyclobutyl)methanone
PubChem CID134373644
Molecular FormulaC13H12ClF3N2O
Molecular Weight304.70 g/mol
Exact Mass304.06
IUPAC Name(2-amino-5-chloro-4-fluoro-3-methanimidoylphenyl)-(3,3-difluoro-1-methylcyclobutyl)methanone
SMILES[H]/N=C/c1c(N)c(C(=O)C2(C)CC(F)(F)C2)cc(Cl)c1F
InChIInChI=1S/C13H12ClF3N2O/c1-12(4-13(16,17)5-12)11(20)6-2-8(14)9(15)7(3-18)10(6)19/h2-3,18H,4-5,19H2,1H3/b18-3+
InChIKeyZVGLXLZCQZSPSN-JFQJCAQQSA-N
XLogP3.68
TPSA66.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.70
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2-amino-5-chloro-4-fluoro-3-methanimidoylphenyl)-(3,3-difluoro-1-methylcyclobutyl)methanone 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 (2-amino-5-chloro-4-fluoro-3-methanimidoylphenyl)-(3,3-difluoro-1-methylcyclobutyl)methanone?
The IUPAC name of (2-amino-5-chloro-4-fluoro-3-methanimidoylphenyl)-(3,3-difluoro-1-methylcyclobutyl)methanone (CID 134373644) is (2-amino-5-chloro-4-fluoro-3-methanimidoylphenyl)-(3,3-difluoro-1-methylcyclobutyl)methanone.
What is the SMILES notation for (2-amino-5-chloro-4-fluoro-3-methanimidoylphenyl)-(3,3-difluoro-1-methylcyclobutyl)methanone?
The canonical SMILES for (2-amino-5-chloro-4-fluoro-3-methanimidoylphenyl)-(3,3-difluoro-1-methylcyclobutyl)methanone is [H]/N=C/c1c(N)c(C(=O)C2(C)CC(F)(F)C2)cc(Cl)c1F.
What is the InChIKey of (2-amino-5-chloro-4-fluoro-3-methanimidoylphenyl)-(3,3-difluoro-1-methylcyclobutyl)methanone?
The InChIKey is ZVGLXLZCQZSPSN-JFQJCAQQSA-N. The full InChI is InChI=1S/C13H12ClF3N2O/c1-12(4-13(16,17)5-12)11(20)6-2-8(14)9(15)7(3-18)10(6)19/h2-3,18H,4-5,19H2,1H3/b18-3+.
What are the key properties of (2-amino-5-chloro-4-fluoro-3-methanimidoylphenyl)-(3,3-difluoro-1-methylcyclobutyl)methanone?
(2-amino-5-chloro-4-fluoro-3-methanimidoylphenyl)-(3,3-difluoro-1-methylcyclobutyl)methanone has a molecular weight of 304.70 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-5-chloro-4-fluoro-3-methanimidoylphenyl)-(3,3-difluoro-1-methylcyclobutyl)methanone is sourced from PubChem (CID 134373644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).