3,5-difluoro-4-[(3-methyl-4-pyridinyl)methylamino]benzonitrile

C14H11F2N3 — CID 114700430

IUPAC3,5-difluoro-4-[(3-methyl-4-pyridinyl)methylamino]benzonitrile
SMILESCc1cnccc1CNc1c(F)cc(C#N)cc1F
InChIInChI=1S/C14H11F2N3/c1-9-7-18-3-2-11(9)8-19-14-12(15)4-10(6-17)5-13(14)16/h2-5,7,19H,8H2,1H3
InChIKeyCOHYEUHUVZFKRN-UHFFFAOYSA-N
MW259.26 g/mol
LogP3.15
Rot. Bonds3

About 3,5-difluoro-4-[(3-methyl-4-pyridinyl)methylamino]benzonitrile

3,5-difluoro-4-[(3-methyl-4-pyridinyl)methylamino]benzonitrile (PubChem CID 114700430) has the molecular formula C14H11F2N3 and a molecular weight of 259.26 g/mol. Its IUPAC name is 3,5-difluoro-4-[(3-methyl-4-pyridinyl)methylamino]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[(3-methyl-4-pyridinyl)methylamino]benzonitrile
PubChem CID114700430
Molecular FormulaC14H11F2N3
Molecular Weight259.26 g/mol
Exact Mass259.09
IUPAC Name3,5-difluoro-4-[(3-methyl-4-pyridinyl)methylamino]benzonitrile
SMILESCc1cnccc1CNc1c(F)cc(C#N)cc1F
InChIInChI=1S/C14H11F2N3/c1-9-7-18-3-2-11(9)8-19-14-12(15)4-10(6-17)5-13(14)16/h2-5,7,19H,8H2,1H3
InChIKeyCOHYEUHUVZFKRN-UHFFFAOYSA-N
XLogP3.15
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,6-difluoro-1-N-[(4-methyl-3-pyridinyl)methyl]benzene-1,4-diamine
CID 114954480
3,5-difluoro-N-[(3-methyl-4-pyridinyl)methyl]pyridin-2-amine
CID 114700865
3,5-difluoro-4-[(2-methyl-2-pyridin-3-ylpropyl)amino]benzonitrile
CID 166237131
4-[[2-(aminomethyl)phenyl]methylamino]-3,5-difluorobenzonitrile
CID 81294412
3,5-difluoro-4-(1H-pyrazol-5-ylmethylamino)benzonitrile
CID 78955312
4-methoxy-3-[[(3-methyl-4-pyridinyl)methylamino]methyl]benzonitrile
CID 114699786
ethane;N-methyl-1-(3-methyl-4-pyridinyl)methanamine
CID 144800365
3,5-difluoro-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]benzonitrile
CID 78988272
4-[(4-chlorophenyl)methylamino]-3,5-difluorobenzonitrile
CID 78981100
3,5-difluoro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzonitrile
CID 103703159
1-(3,4-difluorophenyl)-N-[(3-methyl-4-pyridinyl)methyl]methanamine
CID 114698678
3-[(2,6-dimethylanilino)methyl]-4-fluorobenzonitrile
CID 62331907

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[(3-methyl-4-pyridinyl)methylamino]benzonitrile?
The IUPAC name of 3,5-difluoro-4-[(3-methyl-4-pyridinyl)methylamino]benzonitrile (CID 114700430) is 3,5-difluoro-4-[(3-methyl-4-pyridinyl)methylamino]benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[(3-methyl-4-pyridinyl)methylamino]benzonitrile?
The canonical SMILES for 3,5-difluoro-4-[(3-methyl-4-pyridinyl)methylamino]benzonitrile is Cc1cnccc1CNc1c(F)cc(C#N)cc1F.
What is the InChIKey of 3,5-difluoro-4-[(3-methyl-4-pyridinyl)methylamino]benzonitrile?
The InChIKey is COHYEUHUVZFKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2N3/c1-9-7-18-3-2-11(9)8-19-14-12(15)4-10(6-17)5-13(14)16/h2-5,7,19H,8H2,1H3.
What are the key properties of 3,5-difluoro-4-[(3-methyl-4-pyridinyl)methylamino]benzonitrile?
3,5-difluoro-4-[(3-methyl-4-pyridinyl)methylamino]benzonitrile has a molecular weight of 259.26 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[(3-methyl-4-pyridinyl)methylamino]benzonitrile is sourced from PubChem (CID 114700430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).