5-fluoro-2-[(1-methylpiperidin-2-yl)methylamino]benzonitrile

C14H18FN3 — CID 63672584

IUPAC5-fluoro-2-[(1-methylpiperidin-2-yl)methylamino]benzonitrile
SMILESCN1CCCCC1CNc1ccc(F)cc1C#N
InChIInChI=1S/C14H18FN3/c1-18-7-3-2-4-13(18)10-17-14-6-5-12(15)8-11(14)9-16/h5-6,8,13,17H,2-4,7,10H2,1H3
InChIKeyQDYHIGSHQQYAOS-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.59
Rot. Bonds3

About 5-fluoro-2-[(1-methylpiperidin-2-yl)methylamino]benzonitrile

5-fluoro-2-[(1-methylpiperidin-2-yl)methylamino]benzonitrile (PubChem CID 63672584) has the molecular formula C14H18FN3 and a molecular weight of 247.32 g/mol. Its IUPAC name is 5-fluoro-2-[(1-methylpiperidin-2-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[(1-methylpiperidin-2-yl)methylamino]benzonitrile
PubChem CID63672584
Molecular FormulaC14H18FN3
Molecular Weight247.32 g/mol
Exact Mass247.15
IUPAC Name5-fluoro-2-[(1-methylpiperidin-2-yl)methylamino]benzonitrile
SMILESCN1CCCCC1CNc1ccc(F)cc1C#N
InChIInChI=1S/C14H18FN3/c1-18-7-3-2-4-13(18)10-17-14-6-5-12(15)8-11(14)9-16/h5-6,8,13,17H,2-4,7,10H2,1H3
InChIKeyQDYHIGSHQQYAOS-UHFFFAOYSA-N
XLogP2.59
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1-ethylpyrrolidin-2-yl)methylamino]-5-fluorobenzonitrile
CID 63673607
2,5-difluoro-N-[(1-methylpiperidin-2-yl)methyl]aniline
CID 62654307
2-[(1-methylpyrrolidin-2-yl)methylamino]-5-nitrobenzonitrile
CID 47078600
2,5-difluoro-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 83953736
2-amino-3-[(1-methylpiperidin-2-yl)methylamino]benzonitrile
CID 104716575
4-chloro-2-fluoro-N-[(1-methylpiperidin-2-yl)methyl]aniline
CID 62658635
4-methyl-3-[(1-methylpiperidin-2-yl)methylamino]benzonitrile
CID 62658328
5-fluoro-2-(oxan-2-ylmethylamino)benzonitrile
CID 63674808
3-bromo-4-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile
CID 106024719
3-fluoro-5-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile
CID 114138233
2,6-dimethyl-4-[(1-methylpiperidin-2-yl)methylamino]pyridine-3-carbonitrile
CID 81061136
2,4-dibromo-N-[(1-methylpiperidin-2-yl)methyl]aniline
CID 63427545

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(1-methylpiperidin-2-yl)methylamino]benzonitrile?
The IUPAC name of 5-fluoro-2-[(1-methylpiperidin-2-yl)methylamino]benzonitrile (CID 63672584) is 5-fluoro-2-[(1-methylpiperidin-2-yl)methylamino]benzonitrile.
What is the SMILES notation for 5-fluoro-2-[(1-methylpiperidin-2-yl)methylamino]benzonitrile?
The canonical SMILES for 5-fluoro-2-[(1-methylpiperidin-2-yl)methylamino]benzonitrile is CN1CCCCC1CNc1ccc(F)cc1C#N.
What is the InChIKey of 5-fluoro-2-[(1-methylpiperidin-2-yl)methylamino]benzonitrile?
The InChIKey is QDYHIGSHQQYAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3/c1-18-7-3-2-4-13(18)10-17-14-6-5-12(15)8-11(14)9-16/h5-6,8,13,17H,2-4,7,10H2,1H3.
What are the key properties of 5-fluoro-2-[(1-methylpiperidin-2-yl)methylamino]benzonitrile?
5-fluoro-2-[(1-methylpiperidin-2-yl)methylamino]benzonitrile has a molecular weight of 247.32 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(1-methylpiperidin-2-yl)methylamino]benzonitrile is sourced from PubChem (CID 63672584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).