3-fluoro-4-[[(5-methyl-2-pyridinyl)amino]methyl]benzonitrile

C14H12FN3 — CID 63359185

IUPAC3-fluoro-4-[[(5-methyl-2-pyridinyl)amino]methyl]benzonitrile
SMILESCc1ccc(NCc2ccc(C#N)cc2F)nc1
InChIInChI=1S/C14H12FN3/c1-10-2-5-14(17-8-10)18-9-12-4-3-11(7-16)6-13(12)15/h2-6,8H,9H2,1H3,(H,17,18)
InChIKeyBVTXWXCWGXMHOE-UHFFFAOYSA-N
MW241.27 g/mol
LogP3.01
Rot. Bonds3

About 3-fluoro-4-[[(5-methyl-2-pyridinyl)amino]methyl]benzonitrile

3-fluoro-4-[[(5-methyl-2-pyridinyl)amino]methyl]benzonitrile (PubChem CID 63359185) has the molecular formula C14H12FN3 and a molecular weight of 241.27 g/mol. Its IUPAC name is 3-fluoro-4-[[(5-methyl-2-pyridinyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[[(5-methyl-2-pyridinyl)amino]methyl]benzonitrile
PubChem CID63359185
Molecular FormulaC14H12FN3
Molecular Weight241.27 g/mol
Exact Mass241.10
IUPAC Name3-fluoro-4-[[(5-methyl-2-pyridinyl)amino]methyl]benzonitrile
SMILESCc1ccc(NCc2ccc(C#N)cc2F)nc1
InChIInChI=1S/C14H12FN3/c1-10-2-5-14(17-8-10)18-9-12-4-3-11(7-16)6-13(12)15/h2-6,8H,9H2,1H3,(H,17,18)
InChIKeyBVTXWXCWGXMHOE-UHFFFAOYSA-N
XLogP3.01
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-4-[[(5-nitro-2-pyridinyl)amino]methyl]benzonitrile
CID 63359621
4-[[(3,6-dimethylpyrazin-2-yl)amino]methyl]-3-fluorobenzonitrile
CID 65418398
3-fluoro-4-[(3-fluoro-5-methylanilino)methyl]benzonitrile
CID 79054750
4-[(2-chloro-5-methylanilino)methyl]-3-fluorobenzonitrile
CID 103768039
3-fluoro-4-[[(6-methylquinazolin-4-yl)amino]methyl]benzonitrile
CID 99814684
4-[(2,6-dibromo-4-methylanilino)methyl]-3-fluorobenzonitrile
CID 28991488
4-[[(6-chloropyrazin-2-yl)amino]methyl]-3-fluorobenzonitrile
CID 133346590
2-[(2,4-difluorophenyl)methylamino]pyridine-4-carbonitrile
CID 62229071
2-[(4-cyano-2-fluorophenyl)methylamino]-6-methylpyrimidine-4-carbonitrile
CID 107543250
4-[(4-cyano-3-methylanilino)methyl]-3-fluorobenzonitrile
CID 81273859
3-fluoro-4-[(1,3-thiazol-2-ylamino)methyl]benzonitrile
CID 63359664
3-fluoro-4-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]benzonitrile
CID 103275490

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[(5-methyl-2-pyridinyl)amino]methyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[[(5-methyl-2-pyridinyl)amino]methyl]benzonitrile (CID 63359185) is 3-fluoro-4-[[(5-methyl-2-pyridinyl)amino]methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[[(5-methyl-2-pyridinyl)amino]methyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[[(5-methyl-2-pyridinyl)amino]methyl]benzonitrile is Cc1ccc(NCc2ccc(C#N)cc2F)nc1.
What is the InChIKey of 3-fluoro-4-[[(5-methyl-2-pyridinyl)amino]methyl]benzonitrile?
The InChIKey is BVTXWXCWGXMHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3/c1-10-2-5-14(17-8-10)18-9-12-4-3-11(7-16)6-13(12)15/h2-6,8H,9H2,1H3,(H,17,18).
What are the key properties of 3-fluoro-4-[[(5-methyl-2-pyridinyl)amino]methyl]benzonitrile?
3-fluoro-4-[[(5-methyl-2-pyridinyl)amino]methyl]benzonitrile has a molecular weight of 241.27 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[(5-methyl-2-pyridinyl)amino]methyl]benzonitrile is sourced from PubChem (CID 63359185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).