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

C17H14ClFN2 — CID 63481057

IUPACN-[(2-chloroquinolin-3-yl)methyl]-4-fluoro-N-methylaniline
SMILESCN(Cc1cc2ccccc2nc1Cl)c1ccc(F)cc1
InChIInChI=1S/C17H14ClFN2/c1-21(15-8-6-14(19)7-9-15)11-13-10-12-4-2-3-5-16(12)20-17(13)18/h2-10H,11H2,1H3
InChIKeyVWLLBGDJUDNAPK-UHFFFAOYSA-N
MW300.76 g/mol
LogP4.66
Rot. Bonds3

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

N-[(2-chloroquinolin-3-yl)methyl]-4-fluoro-N-methylaniline (PubChem CID 63481057) has the molecular formula C17H14ClFN2 and a molecular weight of 300.76 g/mol. Its IUPAC name is N-[(2-chloroquinolin-3-yl)methyl]-4-fluoro-N-methylaniline.

Molecular Properties

Compound NameN-[(2-chloroquinolin-3-yl)methyl]-4-fluoro-N-methylaniline
PubChem CID63481057
Molecular FormulaC17H14ClFN2
Molecular Weight300.76 g/mol
Exact Mass300.08
IUPAC NameN-[(2-chloroquinolin-3-yl)methyl]-4-fluoro-N-methylaniline
SMILESCN(Cc1cc2ccccc2nc1Cl)c1ccc(F)cc1
InChIInChI=1S/C17H14ClFN2/c1-21(15-8-6-14(19)7-9-15)11-13-10-12-4-2-3-5-16(12)20-17(13)18/h2-10H,11H2,1H3
InChIKeyVWLLBGDJUDNAPK-UHFFFAOYSA-N
XLogP4.66
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.76
LogP ≤ 54.66
H-Bond Donors ≤ 50
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-chloroquinolin-3-yl)methyl]-4-fluoro-N-methylaniline?
The IUPAC name of N-[(2-chloroquinolin-3-yl)methyl]-4-fluoro-N-methylaniline (CID 63481057) is N-[(2-chloroquinolin-3-yl)methyl]-4-fluoro-N-methylaniline.
What is the SMILES notation for N-[(2-chloroquinolin-3-yl)methyl]-4-fluoro-N-methylaniline?
The canonical SMILES for N-[(2-chloroquinolin-3-yl)methyl]-4-fluoro-N-methylaniline is CN(Cc1cc2ccccc2nc1Cl)c1ccc(F)cc1.
What is the InChIKey of N-[(2-chloroquinolin-3-yl)methyl]-4-fluoro-N-methylaniline?
The InChIKey is VWLLBGDJUDNAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN2/c1-21(15-8-6-14(19)7-9-15)11-13-10-12-4-2-3-5-16(12)20-17(13)18/h2-10H,11H2,1H3.
What are the key properties of N-[(2-chloroquinolin-3-yl)methyl]-4-fluoro-N-methylaniline?
N-[(2-chloroquinolin-3-yl)methyl]-4-fluoro-N-methylaniline has a molecular weight of 300.76 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloroquinolin-3-yl)methyl]-4-fluoro-N-methylaniline is sourced from PubChem (CID 63481057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).