2-fluoro-4-[(1-methylpiperidin-3-yl)methylamino]benzonitrile

C14H18FN3 — CID 113295642

IUPAC2-fluoro-4-[(1-methylpiperidin-3-yl)methylamino]benzonitrile
SMILESCN1CCCC(CNc2ccc(C#N)c(F)c2)C1
InChIInChI=1S/C14H18FN3/c1-18-6-2-3-11(10-18)9-17-13-5-4-12(8-16)14(15)7-13/h4-5,7,11,17H,2-3,6,9-10H2,1H3
InChIKeyFAYQTTXURXCUTJ-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.45
Rot. Bonds3

About 2-fluoro-4-[(1-methylpiperidin-3-yl)methylamino]benzonitrile

2-fluoro-4-[(1-methylpiperidin-3-yl)methylamino]benzonitrile (PubChem CID 113295642) has the molecular formula C14H18FN3 and a molecular weight of 247.32 g/mol. Its IUPAC name is 2-fluoro-4-[(1-methylpiperidin-3-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[(1-methylpiperidin-3-yl)methylamino]benzonitrile
PubChem CID113295642
Molecular FormulaC14H18FN3
Molecular Weight247.32 g/mol
Exact Mass247.15
IUPAC Name2-fluoro-4-[(1-methylpiperidin-3-yl)methylamino]benzonitrile
SMILESCN1CCCC(CNc2ccc(C#N)c(F)c2)C1
InChIInChI=1S/C14H18FN3/c1-18-6-2-3-11(10-18)9-17-13-5-4-12(8-16)14(15)7-13/h4-5,7,11,17H,2-3,6,9-10H2,1H3
InChIKeyFAYQTTXURXCUTJ-UHFFFAOYSA-N
XLogP2.45
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 ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-4-[(1-methylpiperidin-3-yl)methylamino]benzonitrile
CID 81273459
2-fluoro-4-[(1-methylpiperidin-3-yl)methylamino]phenol
CID 64780913
2-fluoro-4-[(4-methylmorpholin-2-yl)methylamino]benzonitrile
CID 115367637
4-chloro-2-[(1-methylpiperidin-3-yl)methylamino]benzonitrile
CID 62655811
2-[2-amino-5-[(1-methylpiperidin-3-yl)methylamino]phenyl]acetonitrile
CID 102624158
2-fluoro-4-[(3-hydroxycyclopentyl)methylamino]benzonitrile
CID 106136057
5-(cyclohexylmethylamino)-2-fluorobenzonitrile
CID 62317493
3-methyl-2-[(1-methylpiperidin-3-yl)methylamino]benzonitrile
CID 107106742
5-[(1-methylpyrrolidin-3-yl)methylamino]-2-nitrobenzonitrile
CID 115500167
N-[(1-methylpiperidin-3-yl)methyl]quinoxalin-6-amine
CID 55100756
6-bromo-N-[(1-methylpiperidin-3-yl)methyl]naphthalen-2-amine
CID 81260551
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CID 62655960

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(1-methylpiperidin-3-yl)methylamino]benzonitrile?
The IUPAC name of 2-fluoro-4-[(1-methylpiperidin-3-yl)methylamino]benzonitrile (CID 113295642) is 2-fluoro-4-[(1-methylpiperidin-3-yl)methylamino]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[(1-methylpiperidin-3-yl)methylamino]benzonitrile?
The canonical SMILES for 2-fluoro-4-[(1-methylpiperidin-3-yl)methylamino]benzonitrile is CN1CCCC(CNc2ccc(C#N)c(F)c2)C1.
What is the InChIKey of 2-fluoro-4-[(1-methylpiperidin-3-yl)methylamino]benzonitrile?
The InChIKey is FAYQTTXURXCUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3/c1-18-6-2-3-11(10-18)9-17-13-5-4-12(8-16)14(15)7-13/h4-5,7,11,17H,2-3,6,9-10H2,1H3.
What are the key properties of 2-fluoro-4-[(1-methylpiperidin-3-yl)methylamino]benzonitrile?
2-fluoro-4-[(1-methylpiperidin-3-yl)methylamino]benzonitrile has a molecular weight of 247.32 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(1-methylpiperidin-3-yl)methylamino]benzonitrile is sourced from PubChem (CID 113295642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).