4-chloro-2-[(5-fluoro-3-pyridinyl)methylamino]benzonitrile

C13H9ClFN3 — CID 114084238

IUPAC4-chloro-2-[(5-fluoro-3-pyridinyl)methylamino]benzonitrile
SMILESN#Cc1ccc(Cl)cc1NCc1cncc(F)c1
InChIInChI=1S/C13H9ClFN3/c14-11-2-1-10(5-16)13(4-11)18-7-9-3-12(15)8-17-6-9/h1-4,6,8,18H,7H2
InChIKeyJWMUCLMMVHOJMU-UHFFFAOYSA-N
MW261.69 g/mol
LogP3.36
Rot. Bonds3

About 4-chloro-2-[(5-fluoro-3-pyridinyl)methylamino]benzonitrile

4-chloro-2-[(5-fluoro-3-pyridinyl)methylamino]benzonitrile (PubChem CID 114084238) has the molecular formula C13H9ClFN3 and a molecular weight of 261.69 g/mol. Its IUPAC name is 4-chloro-2-[(5-fluoro-3-pyridinyl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[(5-fluoro-3-pyridinyl)methylamino]benzonitrile
PubChem CID114084238
Molecular FormulaC13H9ClFN3
Molecular Weight261.69 g/mol
Exact Mass261.05
IUPAC Name4-chloro-2-[(5-fluoro-3-pyridinyl)methylamino]benzonitrile
SMILESN#Cc1ccc(Cl)cc1NCc1cncc(F)c1
InChIInChI=1S/C13H9ClFN3/c14-11-2-1-10(5-16)13(4-11)18-7-9-3-12(15)8-17-6-9/h1-4,6,8,18H,7H2
InChIKeyJWMUCLMMVHOJMU-UHFFFAOYSA-N
XLogP3.36
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.69
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(benzylamino)-4-chlorobenzonitrile
CID 43681577
4-chloro-2-[(2-chloro-4-fluorophenyl)methylamino]benzonitrile
CID 64920275
3-bromo-4-[(5-fluoro-3-pyridinyl)methylamino]benzonitrile
CID 114084298
2-[(3-aminophenyl)methylamino]-4-chlorobenzonitrile
CID 63083140
2-[(5-bromothiophen-3-yl)methylamino]-4-chlorobenzonitrile
CID 43681682
4-chloro-2-[3-(pyridin-3-ylmethylamino)propylamino]benzonitrile
CID 63256158
4-chloro-2-[(5-chloro-1-methylimidazol-2-yl)methylamino]benzonitrile
CID 64917508
4-chloro-2-[(4-methylsulfonylphenyl)methylamino]benzonitrile
CID 63083815
4-chloro-2-[(3-ethylimidazol-4-yl)methylamino]benzonitrile
CID 66134399
4-chloro-2-[(2-hydroxyphenyl)methylamino]benzonitrile
CID 43681545
2-fluoro-N-[(5-fluoro-3-pyridinyl)methyl]-4-methylaniline
CID 104953898
4-chloro-2-[(2,4-dihydroxyphenyl)methylamino]benzonitrile
CID 43681566

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(5-fluoro-3-pyridinyl)methylamino]benzonitrile?
The IUPAC name of 4-chloro-2-[(5-fluoro-3-pyridinyl)methylamino]benzonitrile (CID 114084238) is 4-chloro-2-[(5-fluoro-3-pyridinyl)methylamino]benzonitrile.
What is the SMILES notation for 4-chloro-2-[(5-fluoro-3-pyridinyl)methylamino]benzonitrile?
The canonical SMILES for 4-chloro-2-[(5-fluoro-3-pyridinyl)methylamino]benzonitrile is N#Cc1ccc(Cl)cc1NCc1cncc(F)c1.
What is the InChIKey of 4-chloro-2-[(5-fluoro-3-pyridinyl)methylamino]benzonitrile?
The InChIKey is JWMUCLMMVHOJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFN3/c14-11-2-1-10(5-16)13(4-11)18-7-9-3-12(15)8-17-6-9/h1-4,6,8,18H,7H2.
What are the key properties of 4-chloro-2-[(5-fluoro-3-pyridinyl)methylamino]benzonitrile?
4-chloro-2-[(5-fluoro-3-pyridinyl)methylamino]benzonitrile has a molecular weight of 261.69 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(5-fluoro-3-pyridinyl)methylamino]benzonitrile is sourced from PubChem (CID 114084238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).