N-(3-chloro-4-fluorophenyl)-2-(chloromethyl)-7-fluoro-N-methylquinazolin-4-amine

C16H11Cl2F2N3 — CID 150333192

IUPACN-(3-chloro-4-fluorophenyl)-2-(chloromethyl)-7-fluoro-N-methylquinazolin-4-amine
SMILESCN(c1ccc(F)c(Cl)c1)c1nc(CCl)nc2cc(F)ccc12
InChIInChI=1S/C16H11Cl2F2N3/c1-23(10-3-5-13(20)12(18)7-10)16-11-4-2-9(19)6-14(11)21-15(8-17)22-16/h2-7H,8H2,1H3
InChIKeyGQCSTUHUYBRCGR-UHFFFAOYSA-N
MW354.19 g/mol
LogP5.07
Rot. Bonds3

About N-(3-chloro-4-fluorophenyl)-2-(chloromethyl)-7-fluoro-N-methylquinazolin-4-amine

N-(3-chloro-4-fluorophenyl)-2-(chloromethyl)-7-fluoro-N-methylquinazolin-4-amine (PubChem CID 150333192) has the molecular formula C16H11Cl2F2N3 and a molecular weight of 354.19 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-(chloromethyl)-7-fluoro-N-methylquinazolin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-(chloromethyl)-7-fluoro-N-methylquinazolin-4-amine
PubChem CID150333192
Molecular FormulaC16H11Cl2F2N3
Molecular Weight354.19 g/mol
Exact Mass353.03
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-(chloromethyl)-7-fluoro-N-methylquinazolin-4-amine
SMILESCN(c1ccc(F)c(Cl)c1)c1nc(CCl)nc2cc(F)ccc12
InChIInChI=1S/C16H11Cl2F2N3/c1-23(10-3-5-13(20)12(18)7-10)16-11-4-2-9(19)6-14(11)21-15(8-17)22-16/h2-7H,8H2,1H3
InChIKeyGQCSTUHUYBRCGR-UHFFFAOYSA-N
XLogP5.07
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.19
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(3-chloro-4-fluorophenyl)-2-(chloromethyl)-7-fluoro-N-methylquinazolin-4-amine 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 N-(3-chloro-4-fluorophenyl)-2-(chloromethyl)-7-fluoro-N-methylquinazolin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-(chloromethyl)-7-fluoro-N-methylquinazolin-4-amine (CID 150333192) is N-(3-chloro-4-fluorophenyl)-2-(chloromethyl)-7-fluoro-N-methylquinazolin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-(chloromethyl)-7-fluoro-N-methylquinazolin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-(chloromethyl)-7-fluoro-N-methylquinazolin-4-amine is CN(c1ccc(F)c(Cl)c1)c1nc(CCl)nc2cc(F)ccc12.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-(chloromethyl)-7-fluoro-N-methylquinazolin-4-amine?
The InChIKey is GQCSTUHUYBRCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2F2N3/c1-23(10-3-5-13(20)12(18)7-10)16-11-4-2-9(19)6-14(11)21-15(8-17)22-16/h2-7H,8H2,1H3.
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-(chloromethyl)-7-fluoro-N-methylquinazolin-4-amine?
N-(3-chloro-4-fluorophenyl)-2-(chloromethyl)-7-fluoro-N-methylquinazolin-4-amine has a molecular weight of 354.19 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-(chloromethyl)-7-fluoro-N-methylquinazolin-4-amine is sourced from PubChem (CID 150333192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).