N-[(6-chloro-2-pyridinyl)methyl]-4-fluoro-N-methylaniline

C13H12ClFN2 — CID 79039406

IUPACN-[(6-chloro-2-pyridinyl)methyl]-4-fluoro-N-methylaniline
SMILESCN(Cc1cccc(Cl)n1)c1ccc(F)cc1
InChIInChI=1S/C13H12ClFN2/c1-17(12-7-5-10(15)6-8-12)9-11-3-2-4-13(14)16-11/h2-8H,9H2,1H3
InChIKeyCIQAGGKDJNRLNE-UHFFFAOYSA-N
MW250.70 g/mol
LogP3.51
Rot. Bonds3

About N-[(6-chloro-2-pyridinyl)methyl]-4-fluoro-N-methylaniline

N-[(6-chloro-2-pyridinyl)methyl]-4-fluoro-N-methylaniline (PubChem CID 79039406) has the molecular formula C13H12ClFN2 and a molecular weight of 250.70 g/mol. Its IUPAC name is N-[(6-chloro-2-pyridinyl)methyl]-4-fluoro-N-methylaniline.

Molecular Properties

Compound NameN-[(6-chloro-2-pyridinyl)methyl]-4-fluoro-N-methylaniline
PubChem CID79039406
Molecular FormulaC13H12ClFN2
Molecular Weight250.70 g/mol
Exact Mass250.07
IUPAC NameN-[(6-chloro-2-pyridinyl)methyl]-4-fluoro-N-methylaniline
SMILESCN(Cc1cccc(Cl)n1)c1ccc(F)cc1
InChIInChI=1S/C13H12ClFN2/c1-17(12-7-5-10(15)6-8-12)9-11-3-2-4-13(14)16-11/h2-8H,9H2,1H3
InChIKeyCIQAGGKDJNRLNE-UHFFFAOYSA-N
XLogP3.51
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.70
LogP ≤ 53.51
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-[(6-chloro-2-pyridinyl)methyl]-4-fluoro-N-methylaniline?
The IUPAC name of N-[(6-chloro-2-pyridinyl)methyl]-4-fluoro-N-methylaniline (CID 79039406) is N-[(6-chloro-2-pyridinyl)methyl]-4-fluoro-N-methylaniline.
What is the SMILES notation for N-[(6-chloro-2-pyridinyl)methyl]-4-fluoro-N-methylaniline?
The canonical SMILES for N-[(6-chloro-2-pyridinyl)methyl]-4-fluoro-N-methylaniline is CN(Cc1cccc(Cl)n1)c1ccc(F)cc1.
What is the InChIKey of N-[(6-chloro-2-pyridinyl)methyl]-4-fluoro-N-methylaniline?
The InChIKey is CIQAGGKDJNRLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2/c1-17(12-7-5-10(15)6-8-12)9-11-3-2-4-13(14)16-11/h2-8H,9H2,1H3.
What are the key properties of N-[(6-chloro-2-pyridinyl)methyl]-4-fluoro-N-methylaniline?
N-[(6-chloro-2-pyridinyl)methyl]-4-fluoro-N-methylaniline has a molecular weight of 250.70 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-2-pyridinyl)methyl]-4-fluoro-N-methylaniline is sourced from PubChem (CID 79039406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).