3-chloro-5-fluoro-N-[(5-methyl-3-pyridinyl)methyl]aniline

C13H12ClFN2 — CID 107365473

IUPAC3-chloro-5-fluoro-N-[(5-methyl-3-pyridinyl)methyl]aniline
SMILESCc1cncc(CNc2cc(F)cc(Cl)c2)c1
InChIInChI=1S/C13H12ClFN2/c1-9-2-10(7-16-6-9)8-17-13-4-11(14)3-12(15)5-13/h2-7,17H,8H2,1H3
InChIKeyGKGQYTWLAKDYHV-UHFFFAOYSA-N
MW250.70 g/mol
LogP3.79
Rot. Bonds3

About 3-chloro-5-fluoro-N-[(5-methyl-3-pyridinyl)methyl]aniline

3-chloro-5-fluoro-N-[(5-methyl-3-pyridinyl)methyl]aniline (PubChem CID 107365473) has the molecular formula C13H12ClFN2 and a molecular weight of 250.70 g/mol. Its IUPAC name is 3-chloro-5-fluoro-N-[(5-methyl-3-pyridinyl)methyl]aniline.

Molecular Properties

Compound Name3-chloro-5-fluoro-N-[(5-methyl-3-pyridinyl)methyl]aniline
PubChem CID107365473
Molecular FormulaC13H12ClFN2
Molecular Weight250.70 g/mol
Exact Mass250.07
IUPAC Name3-chloro-5-fluoro-N-[(5-methyl-3-pyridinyl)methyl]aniline
SMILESCc1cncc(CNc2cc(F)cc(Cl)c2)c1
InChIInChI=1S/C13H12ClFN2/c1-9-2-10(7-16-6-9)8-17-13-4-11(14)3-12(15)5-13/h2-7,17H,8H2,1H3
InChIKeyGKGQYTWLAKDYHV-UHFFFAOYSA-N
XLogP3.79
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.70
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-fluoro-N-[(5-methyl-3-pyridinyl)methyl]aniline?
The IUPAC name of 3-chloro-5-fluoro-N-[(5-methyl-3-pyridinyl)methyl]aniline (CID 107365473) is 3-chloro-5-fluoro-N-[(5-methyl-3-pyridinyl)methyl]aniline.
What is the SMILES notation for 3-chloro-5-fluoro-N-[(5-methyl-3-pyridinyl)methyl]aniline?
The canonical SMILES for 3-chloro-5-fluoro-N-[(5-methyl-3-pyridinyl)methyl]aniline is Cc1cncc(CNc2cc(F)cc(Cl)c2)c1.
What is the InChIKey of 3-chloro-5-fluoro-N-[(5-methyl-3-pyridinyl)methyl]aniline?
The InChIKey is GKGQYTWLAKDYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2/c1-9-2-10(7-16-6-9)8-17-13-4-11(14)3-12(15)5-13/h2-7,17H,8H2,1H3.
What are the key properties of 3-chloro-5-fluoro-N-[(5-methyl-3-pyridinyl)methyl]aniline?
3-chloro-5-fluoro-N-[(5-methyl-3-pyridinyl)methyl]aniline has a molecular weight of 250.70 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-fluoro-N-[(5-methyl-3-pyridinyl)methyl]aniline is sourced from PubChem (CID 107365473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).