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

C17H14ClFN2 — CID 53483259

IUPACN-[(2-chloro-6-methylquinolin-3-yl)methyl]-4-fluoroaniline
SMILESCc1ccc2nc(Cl)c(CNc3ccc(F)cc3)cc2c1
InChIInChI=1S/C17H14ClFN2/c1-11-2-7-16-12(8-11)9-13(17(18)21-16)10-20-15-5-3-14(19)4-6-15/h2-9,20H,10H2,1H3
InChIKeyORIOYKDHIOFTJZ-UHFFFAOYSA-N
MW300.76 g/mol
LogP4.95
Rot. Bonds3

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

N-[(2-chloro-6-methylquinolin-3-yl)methyl]-4-fluoroaniline (PubChem CID 53483259) has the molecular formula C17H14ClFN2 and a molecular weight of 300.76 g/mol. Its IUPAC name is N-[(2-chloro-6-methylquinolin-3-yl)methyl]-4-fluoroaniline.

Molecular Properties

Compound NameN-[(2-chloro-6-methylquinolin-3-yl)methyl]-4-fluoroaniline
PubChem CID53483259
Molecular FormulaC17H14ClFN2
Molecular Weight300.76 g/mol
Exact Mass300.08
IUPAC NameN-[(2-chloro-6-methylquinolin-3-yl)methyl]-4-fluoroaniline
SMILESCc1ccc2nc(Cl)c(CNc3ccc(F)cc3)cc2c1
InChIInChI=1S/C17H14ClFN2/c1-11-2-7-16-12(8-11)9-13(17(18)21-16)10-20-15-5-3-14(19)4-6-15/h2-9,20H,10H2,1H3
InChIKeyORIOYKDHIOFTJZ-UHFFFAOYSA-N
XLogP4.95
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.76
LogP ≤ 54.95
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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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-methylquinolin-3-yl)methyl]-4-fluoroaniline?
The IUPAC name of N-[(2-chloro-6-methylquinolin-3-yl)methyl]-4-fluoroaniline (CID 53483259) is N-[(2-chloro-6-methylquinolin-3-yl)methyl]-4-fluoroaniline.
What is the SMILES notation for N-[(2-chloro-6-methylquinolin-3-yl)methyl]-4-fluoroaniline?
The canonical SMILES for N-[(2-chloro-6-methylquinolin-3-yl)methyl]-4-fluoroaniline is Cc1ccc2nc(Cl)c(CNc3ccc(F)cc3)cc2c1.
What is the InChIKey of N-[(2-chloro-6-methylquinolin-3-yl)methyl]-4-fluoroaniline?
The InChIKey is ORIOYKDHIOFTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN2/c1-11-2-7-16-12(8-11)9-13(17(18)21-16)10-20-15-5-3-14(19)4-6-15/h2-9,20H,10H2,1H3.
What are the key properties of N-[(2-chloro-6-methylquinolin-3-yl)methyl]-4-fluoroaniline?
N-[(2-chloro-6-methylquinolin-3-yl)methyl]-4-fluoroaniline has a molecular weight of 300.76 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-methylquinolin-3-yl)methyl]-4-fluoroaniline is sourced from PubChem (CID 53483259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).