3-chloro-4-[(6-fluoro-2-pyridinyl)amino]benzonitrile

C12H7ClFN3 — CID 107809583

IUPAC3-chloro-4-[(6-fluoro-2-pyridinyl)amino]benzonitrile
SMILESN#Cc1ccc(Nc2cccc(F)n2)c(Cl)c1
InChIInChI=1S/C12H7ClFN3/c13-9-6-8(7-15)4-5-10(9)16-12-3-1-2-11(14)17-12/h1-6H,(H,16,17)
InChIKeyPRSKYDQHPILQQZ-UHFFFAOYSA-N
MW247.66 g/mol
LogP3.49
Rot. Bonds2

About 3-chloro-4-[(6-fluoro-2-pyridinyl)amino]benzonitrile

3-chloro-4-[(6-fluoro-2-pyridinyl)amino]benzonitrile (PubChem CID 107809583) has the molecular formula C12H7ClFN3 and a molecular weight of 247.66 g/mol. Its IUPAC name is 3-chloro-4-[(6-fluoro-2-pyridinyl)amino]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(6-fluoro-2-pyridinyl)amino]benzonitrile
PubChem CID107809583
Molecular FormulaC12H7ClFN3
Molecular Weight247.66 g/mol
Exact Mass247.03
IUPAC Name3-chloro-4-[(6-fluoro-2-pyridinyl)amino]benzonitrile
SMILESN#Cc1ccc(Nc2cccc(F)n2)c(Cl)c1
InChIInChI=1S/C12H7ClFN3/c13-9-6-8(7-15)4-5-10(9)16-12-3-1-2-11(14)17-12/h1-6H,(H,16,17)
InChIKeyPRSKYDQHPILQQZ-UHFFFAOYSA-N
XLogP3.49
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.66
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(6-bromo-2-pyridinyl)amino]-3-chlorobenzonitrile
CID 107809610
N-(2-chloro-4-fluorophenyl)-6-fluoropyridin-2-amine
CID 61228585
4-[(6-fluoro-2-pyridinyl)amino]-3-methoxybenzonitrile
CID 104849775
6-(2-chloro-4-cyanoanilino)pyridine-2-carboxylic acid
CID 107808831
3-chloro-4-[(2-chloropyrimidin-4-yl)amino]benzonitrile
CID 107809620
3-chloro-4-[(2-chloro-6-methylpyrimidin-4-yl)amino]benzonitrile
CID 107809621
4-[(5-amino-6-methyl-2-pyridinyl)amino]-3-chlorobenzonitrile
CID 114003341
3-chloro-4-(3-chloroanilino)benzonitrile
CID 63510074
3-chloro-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]benzonitrile
CID 114003592
N-(2-bromo-4-chlorophenyl)-6-fluoropyridin-2-amine
CID 81281101
6-(4-bromo-2-chloroanilino)pyridine-2-carbonitrile
CID 64596070
3-[(6-chloro-2-pyridinyl)amino]-4-methylbenzonitrile
CID 55213185

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(6-fluoro-2-pyridinyl)amino]benzonitrile?
The IUPAC name of 3-chloro-4-[(6-fluoro-2-pyridinyl)amino]benzonitrile (CID 107809583) is 3-chloro-4-[(6-fluoro-2-pyridinyl)amino]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(6-fluoro-2-pyridinyl)amino]benzonitrile?
The canonical SMILES for 3-chloro-4-[(6-fluoro-2-pyridinyl)amino]benzonitrile is N#Cc1ccc(Nc2cccc(F)n2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(6-fluoro-2-pyridinyl)amino]benzonitrile?
The InChIKey is PRSKYDQHPILQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClFN3/c13-9-6-8(7-15)4-5-10(9)16-12-3-1-2-11(14)17-12/h1-6H,(H,16,17).
What are the key properties of 3-chloro-4-[(6-fluoro-2-pyridinyl)amino]benzonitrile?
3-chloro-4-[(6-fluoro-2-pyridinyl)amino]benzonitrile has a molecular weight of 247.66 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(6-fluoro-2-pyridinyl)amino]benzonitrile is sourced from PubChem (CID 107809583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).