3-chloro-N-[(2-chloroquinolin-3-yl)methyl]-4-fluoro-N-methylaniline

C17H13Cl2FN2 — CID 71595757

IUPAC3-chloro-N-[(2-chloroquinolin-3-yl)methyl]-4-fluoro-N-methylaniline
SMILESCN(Cc1cc2ccccc2nc1Cl)c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H13Cl2FN2/c1-22(13-6-7-15(20)14(18)9-13)10-12-8-11-4-2-3-5-16(11)21-17(12)19/h2-9H,10H2,1H3
InChIKeyKOMJQUIWMIFTAO-UHFFFAOYSA-N
MW335.21 g/mol
LogP5.32
Rot. Bonds3

About 3-chloro-N-[(2-chloroquinolin-3-yl)methyl]-4-fluoro-N-methylaniline

3-chloro-N-[(2-chloroquinolin-3-yl)methyl]-4-fluoro-N-methylaniline (PubChem CID 71595757) has the molecular formula C17H13Cl2FN2 and a molecular weight of 335.21 g/mol. Its IUPAC name is 3-chloro-N-[(2-chloroquinolin-3-yl)methyl]-4-fluoro-N-methylaniline.

Molecular Properties

Compound Name3-chloro-N-[(2-chloroquinolin-3-yl)methyl]-4-fluoro-N-methylaniline
PubChem CID71595757
Molecular FormulaC17H13Cl2FN2
Molecular Weight335.21 g/mol
Exact Mass334.04
IUPAC Name3-chloro-N-[(2-chloroquinolin-3-yl)methyl]-4-fluoro-N-methylaniline
SMILESCN(Cc1cc2ccccc2nc1Cl)c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H13Cl2FN2/c1-22(13-6-7-15(20)14(18)9-13)10-12-8-11-4-2-3-5-16(11)21-17(12)19/h2-9H,10H2,1H3
InChIKeyKOMJQUIWMIFTAO-UHFFFAOYSA-N
XLogP5.32
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.21
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 3-chloro-N-[(2-chloroquinolin-3-yl)methyl]-4-fluoro-N-methylaniline 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 3-chloro-N-[(2-chloroquinolin-3-yl)methyl]-4-fluoro-N-methylaniline?
The IUPAC name of 3-chloro-N-[(2-chloroquinolin-3-yl)methyl]-4-fluoro-N-methylaniline (CID 71595757) is 3-chloro-N-[(2-chloroquinolin-3-yl)methyl]-4-fluoro-N-methylaniline.
What is the SMILES notation for 3-chloro-N-[(2-chloroquinolin-3-yl)methyl]-4-fluoro-N-methylaniline?
The canonical SMILES for 3-chloro-N-[(2-chloroquinolin-3-yl)methyl]-4-fluoro-N-methylaniline is CN(Cc1cc2ccccc2nc1Cl)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-N-[(2-chloroquinolin-3-yl)methyl]-4-fluoro-N-methylaniline?
The InChIKey is KOMJQUIWMIFTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2FN2/c1-22(13-6-7-15(20)14(18)9-13)10-12-8-11-4-2-3-5-16(11)21-17(12)19/h2-9H,10H2,1H3.
What are the key properties of 3-chloro-N-[(2-chloroquinolin-3-yl)methyl]-4-fluoro-N-methylaniline?
3-chloro-N-[(2-chloroquinolin-3-yl)methyl]-4-fluoro-N-methylaniline has a molecular weight of 335.21 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2-chloroquinolin-3-yl)methyl]-4-fluoro-N-methylaniline is sourced from PubChem (CID 71595757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).