3-chloro-N-[(2-chloro-6-methylquinolin-3-yl)methyl]-4-fluoroaniline

C17H13Cl2FN2 — CID 53475132

IUPAC3-chloro-N-[(2-chloro-6-methylquinolin-3-yl)methyl]-4-fluoroaniline
SMILESCc1ccc2nc(Cl)c(CNc3ccc(F)c(Cl)c3)cc2c1
InChIInChI=1S/C17H13Cl2FN2/c1-10-2-5-16-11(6-10)7-12(17(19)22-16)9-21-13-3-4-15(20)14(18)8-13/h2-8,21H,9H2,1H3
InChIKeyXOGGLKMFHOACSV-UHFFFAOYSA-N
MW335.21 g/mol
LogP5.60
Rot. Bonds3

About 3-chloro-N-[(2-chloro-6-methylquinolin-3-yl)methyl]-4-fluoroaniline

3-chloro-N-[(2-chloro-6-methylquinolin-3-yl)methyl]-4-fluoroaniline (PubChem CID 53475132) has the molecular formula C17H13Cl2FN2 and a molecular weight of 335.21 g/mol. Its IUPAC name is 3-chloro-N-[(2-chloro-6-methylquinolin-3-yl)methyl]-4-fluoroaniline.

Molecular Properties

Compound Name3-chloro-N-[(2-chloro-6-methylquinolin-3-yl)methyl]-4-fluoroaniline
PubChem CID53475132
Molecular FormulaC17H13Cl2FN2
Molecular Weight335.21 g/mol
Exact Mass334.04
IUPAC Name3-chloro-N-[(2-chloro-6-methylquinolin-3-yl)methyl]-4-fluoroaniline
SMILESCc1ccc2nc(Cl)c(CNc3ccc(F)c(Cl)c3)cc2c1
InChIInChI=1S/C17H13Cl2FN2/c1-10-2-5-16-11(6-10)7-12(17(19)22-16)9-21-13-3-4-15(20)14(18)8-13/h2-8,21H,9H2,1H3
InChIKeyXOGGLKMFHOACSV-UHFFFAOYSA-N
XLogP5.60
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.21
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Aminoquinol
CID 5708341
3-Chloro-9-acridinamine
CID 18866
6-Chlorotacrine
CID 10399068
6-chloro-N-heptyl-1,2,3,4-tetrahydroacridin-9-amine
CID 10426799
2-Chloro-6-methyl-3-phenylquinoline
CID 2781550
N~1~-(6-Chloro-1,2,3,4-tetrahydroacridin-9-yl)hexane-1,6-diamine
CID 17989633
6,9-Dichloro-1,2,3,4-tetrahydroacridine
CID 219664
4-Chloro-2-phenylquinoline
CID 278376
6-chloro-N-{8-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl}-1,2,3,4-tetrahydroacridin-9-amine
CID 9851127
N,N'-Bis-(6-chloro-1,2,3,4-tetrahydro-acridin-9-yl)-heptane-1,7-diamine
CID 9894056
6-chloro-N-{6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl}-1,2,3,4-tetrahydroacridin-9-amine
CID 23644777
6-fluoro-N-heptyl-1,2,3,4-tetrahydroacridin-9-amine
CID 10425802

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2-chloro-6-methylquinolin-3-yl)methyl]-4-fluoroaniline?
The IUPAC name of 3-chloro-N-[(2-chloro-6-methylquinolin-3-yl)methyl]-4-fluoroaniline (CID 53475132) is 3-chloro-N-[(2-chloro-6-methylquinolin-3-yl)methyl]-4-fluoroaniline.
What is the SMILES notation for 3-chloro-N-[(2-chloro-6-methylquinolin-3-yl)methyl]-4-fluoroaniline?
The canonical SMILES for 3-chloro-N-[(2-chloro-6-methylquinolin-3-yl)methyl]-4-fluoroaniline is Cc1ccc2nc(Cl)c(CNc3ccc(F)c(Cl)c3)cc2c1.
What is the InChIKey of 3-chloro-N-[(2-chloro-6-methylquinolin-3-yl)methyl]-4-fluoroaniline?
The InChIKey is XOGGLKMFHOACSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2FN2/c1-10-2-5-16-11(6-10)7-12(17(19)22-16)9-21-13-3-4-15(20)14(18)8-13/h2-8,21H,9H2,1H3.
What are the key properties of 3-chloro-N-[(2-chloro-6-methylquinolin-3-yl)methyl]-4-fluoroaniline?
3-chloro-N-[(2-chloro-6-methylquinolin-3-yl)methyl]-4-fluoroaniline has a molecular weight of 335.21 g/mol, XLogP of 5.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2-chloro-6-methylquinolin-3-yl)methyl]-4-fluoroaniline is sourced from PubChem (CID 53475132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).