3-fluoro-4-[[[phenyl(pyridin-2-yl)methyl]amino]methyl]benzonitrile

C20H16FN3 — CID 56810906

IUPAC3-fluoro-4-[[[phenyl(pyridin-2-yl)methyl]amino]methyl]benzonitrile
SMILESN#Cc1ccc(CNC(c2ccccc2)c2ccccn2)c(F)c1
InChIInChI=1S/C20H16FN3/c21-18-12-15(13-22)9-10-17(18)14-24-20(16-6-2-1-3-7-16)19-8-4-5-11-23-19/h1-12,20,24H,14H2
InChIKeyWXOWJJGMSLJXSJ-UHFFFAOYSA-N
MW317.37 g/mol
LogP3.97
Rot. Bonds5

About 3-fluoro-4-[[[phenyl(pyridin-2-yl)methyl]amino]methyl]benzonitrile

3-fluoro-4-[[[phenyl(pyridin-2-yl)methyl]amino]methyl]benzonitrile (PubChem CID 56810906) has the molecular formula C20H16FN3 and a molecular weight of 317.37 g/mol. Its IUPAC name is 3-fluoro-4-[[[phenyl(pyridin-2-yl)methyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[[[phenyl(pyridin-2-yl)methyl]amino]methyl]benzonitrile
PubChem CID56810906
Molecular FormulaC20H16FN3
Molecular Weight317.37 g/mol
Exact Mass317.13
IUPAC Name3-fluoro-4-[[[phenyl(pyridin-2-yl)methyl]amino]methyl]benzonitrile
SMILESN#Cc1ccc(CNC(c2ccccc2)c2ccccn2)c(F)c1
InChIInChI=1S/C20H16FN3/c21-18-12-15(13-22)9-10-17(18)14-24-20(16-6-2-1-3-7-16)19-8-4-5-11-23-19/h1-12,20,24H,14H2
InChIKeyWXOWJJGMSLJXSJ-UHFFFAOYSA-N
XLogP3.97
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-4-[(1-phenylethylamino)methyl]benzonitrile
CID 43179320
3-fluoro-4-[[[(1R)-1-pyridin-3-ylethyl]amino]methyl]benzonitrile
CID 81405303
3-methyl-4-[[[(1R)-1-pyridin-2-ylethyl]amino]methyl]benzonitrile
CID 104930155
3,5-difluoro-4-[(1-pyridin-2-ylethylamino)methyl]benzonitrile
CID 107037642
N-[(2-fluorophenyl)methyl]-2-[[(R)-phenyl(pyridin-2-yl)methyl]amino]acetamide
CID 34159063
3-fluoro-4-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]benzonitrile
CID 81347792
4-fluoro-3-[[[(1S)-1-phenylethyl]amino]methyl]benzonitrile
CID 28564819
(1S)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-phenyl-1-pyridin-2-ylmethanamine
CID 93431002
4-[[[(1S)-1-cyclopropyl-2-phenylethyl]amino]methyl]-3-fluorobenzonitrile
CID 97231657
3-fluoro-4-[(1,3-thiazol-2-ylamino)methyl]benzonitrile
CID 63359664
3-fluoro-4-[(hexan-2-ylamino)methyl]benzonitrile
CID 62199121
N'-[phenyl(pyridin-2-yl)methyl]propane-1,3-diamine
CID 60889324

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[[phenyl(pyridin-2-yl)methyl]amino]methyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[[[phenyl(pyridin-2-yl)methyl]amino]methyl]benzonitrile (CID 56810906) is 3-fluoro-4-[[[phenyl(pyridin-2-yl)methyl]amino]methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[[[phenyl(pyridin-2-yl)methyl]amino]methyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[[[phenyl(pyridin-2-yl)methyl]amino]methyl]benzonitrile is N#Cc1ccc(CNC(c2ccccc2)c2ccccn2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[[[phenyl(pyridin-2-yl)methyl]amino]methyl]benzonitrile?
The InChIKey is WXOWJJGMSLJXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3/c21-18-12-15(13-22)9-10-17(18)14-24-20(16-6-2-1-3-7-16)19-8-4-5-11-23-19/h1-12,20,24H,14H2.
What are the key properties of 3-fluoro-4-[[[phenyl(pyridin-2-yl)methyl]amino]methyl]benzonitrile?
3-fluoro-4-[[[phenyl(pyridin-2-yl)methyl]amino]methyl]benzonitrile has a molecular weight of 317.37 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[[phenyl(pyridin-2-yl)methyl]amino]methyl]benzonitrile is sourced from PubChem (CID 56810906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).