3,5-difluoro-4-[(2-methyl-2-pyridin-3-ylpropyl)amino]benzonitrile

C16H15F2N3 — CID 166237131

IUPAC3,5-difluoro-4-[(2-methyl-2-pyridin-3-ylpropyl)amino]benzonitrile
SMILESCC(C)(CNc1c(F)cc(C#N)cc1F)c1cccnc1
InChIInChI=1S/C16H15F2N3/c1-16(2,12-4-3-5-20-9-12)10-21-15-13(17)6-11(8-19)7-14(15)18/h3-7,9,21H,10H2,1-2H3
InChIKeyNJGJJPBDZSCICI-UHFFFAOYSA-N
MW287.31 g/mol
LogP3.62
Rot. Bonds4

About 3,5-difluoro-4-[(2-methyl-2-pyridin-3-ylpropyl)amino]benzonitrile

3,5-difluoro-4-[(2-methyl-2-pyridin-3-ylpropyl)amino]benzonitrile (PubChem CID 166237131) has the molecular formula C16H15F2N3 and a molecular weight of 287.31 g/mol. Its IUPAC name is 3,5-difluoro-4-[(2-methyl-2-pyridin-3-ylpropyl)amino]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[(2-methyl-2-pyridin-3-ylpropyl)amino]benzonitrile
PubChem CID166237131
Molecular FormulaC16H15F2N3
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Name3,5-difluoro-4-[(2-methyl-2-pyridin-3-ylpropyl)amino]benzonitrile
SMILESCC(C)(CNc1c(F)cc(C#N)cc1F)c1cccnc1
InChIInChI=1S/C16H15F2N3/c1-16(2,12-4-3-5-20-9-12)10-21-15-13(17)6-11(8-19)7-14(15)18/h3-7,9,21H,10H2,1-2H3
InChIKeyNJGJJPBDZSCICI-UHFFFAOYSA-N
XLogP3.62
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N,N-dimethyl-4-(pyridin-4-yl)aniline
CID 227783
4-(4-Dimethylaminostyryl)-1-methylpyridinium
CID 730769
4-[(Pyridin-4-yl)methyl]aniline
CID 307158
N-(4-Fluorophenyl)-3-pyridinemethanamine
CID 645683
N-(1-(Pyridin-3-yl)ethyl)aniline
CID 2772040
3-(2-(5-Methylpyridin-2-yl)ethynyl)-5-fluorobenzonitrile
CID 53249061
3-Phenyl-2-(pyridin-2-yl)prop-2-enenitrile
CID 6065026
4-methyl-N-(pyridin-3-ylmethyl)aniline
CID 742755
4-(4-Dimethylaminostyryl)-1-ethylpyridinium
CID 775311
4-methyl-N-[2-(6-methylpyridin-3-yl)ethyl]aniline
CID 778446
n,n-Diethyl-4-[2-(pyridin-4-yl)ethenyl]aniline
CID 6038371
3-(4-Dimethyl-aminophenyl)-2-(pyridin-2-yl)acrylonitrile
CID 6277064

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[(2-methyl-2-pyridin-3-ylpropyl)amino]benzonitrile?
The IUPAC name of 3,5-difluoro-4-[(2-methyl-2-pyridin-3-ylpropyl)amino]benzonitrile (CID 166237131) is 3,5-difluoro-4-[(2-methyl-2-pyridin-3-ylpropyl)amino]benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[(2-methyl-2-pyridin-3-ylpropyl)amino]benzonitrile?
The canonical SMILES for 3,5-difluoro-4-[(2-methyl-2-pyridin-3-ylpropyl)amino]benzonitrile is CC(C)(CNc1c(F)cc(C#N)cc1F)c1cccnc1.
What is the InChIKey of 3,5-difluoro-4-[(2-methyl-2-pyridin-3-ylpropyl)amino]benzonitrile?
The InChIKey is NJGJJPBDZSCICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N3/c1-16(2,12-4-3-5-20-9-12)10-21-15-13(17)6-11(8-19)7-14(15)18/h3-7,9,21H,10H2,1-2H3.
What are the key properties of 3,5-difluoro-4-[(2-methyl-2-pyridin-3-ylpropyl)amino]benzonitrile?
3,5-difluoro-4-[(2-methyl-2-pyridin-3-ylpropyl)amino]benzonitrile has a molecular weight of 287.31 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[(2-methyl-2-pyridin-3-ylpropyl)amino]benzonitrile is sourced from PubChem (CID 166237131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).