3-fluoro-4-[piperidin-2-ylmethyl(propyl)amino]benzonitrile

C16H22FN3 — CID 106642506

IUPAC3-fluoro-4-[piperidin-2-ylmethyl(propyl)amino]benzonitrile
SMILESCCCN(CC1CCCCN1)c1ccc(C#N)cc1F
InChIInChI=1S/C16H22FN3/c1-2-9-20(12-14-5-3-4-8-19-14)16-7-6-13(11-18)10-15(16)17/h6-7,10,14,19H,2-5,8-9,12H2,1H3
InChIKeyHILYEGKCSQEISK-UHFFFAOYSA-N
MW275.37 g/mol
LogP3.06
Rot. Bonds5

About 3-fluoro-4-[piperidin-2-ylmethyl(propyl)amino]benzonitrile

3-fluoro-4-[piperidin-2-ylmethyl(propyl)amino]benzonitrile (PubChem CID 106642506) has the molecular formula C16H22FN3 and a molecular weight of 275.37 g/mol. Its IUPAC name is 3-fluoro-4-[piperidin-2-ylmethyl(propyl)amino]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[piperidin-2-ylmethyl(propyl)amino]benzonitrile
PubChem CID106642506
Molecular FormulaC16H22FN3
Molecular Weight275.37 g/mol
Exact Mass275.18
IUPAC Name3-fluoro-4-[piperidin-2-ylmethyl(propyl)amino]benzonitrile
SMILESCCCN(CC1CCCCN1)c1ccc(C#N)cc1F
InChIInChI=1S/C16H22FN3/c1-2-9-20(12-14-5-3-4-8-19-14)16-7-6-13(11-18)10-15(16)17/h6-7,10,14,19H,2-5,8-9,12H2,1H3
InChIKeyHILYEGKCSQEISK-UHFFFAOYSA-N
XLogP3.06
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-fluoro-4-[piperidin-2-ylmethyl(propyl)amino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-4-[propyl(pyrrolidin-2-ylmethyl)amino]benzonitrile
CID 106619552
3-fluoro-4-[[piperidin-2-ylmethyl(propyl)amino]methyl]benzonitrile
CID 106635989
3,5-difluoro-4-[propyl(pyrrolidin-2-ylmethyl)amino]benzonitrile
CID 106619820
3-chloro-4-[ethyl(piperidin-2-ylmethyl)amino]benzonitrile
CID 106641555
4-[cyclopropyl(pyrrolidin-2-ylmethyl)amino]-3-fluorobenzonitrile
CID 106600255
2-[ethyl(piperidin-2-ylmethyl)amino]-5-fluorobenzonitrile
CID 106641641
5-[piperidin-2-ylmethyl(propyl)amino]pyridine-2-carbonitrile
CID 106642589
3-fluoro-5-[[piperidin-2-ylmethyl(propyl)amino]methyl]benzonitrile
CID 106635781
4-fluoro-2-[[piperidin-2-ylmethyl(propyl)amino]methyl]benzonitrile
CID 106636161
N-[(2,5-difluorophenyl)methyl]-N-(piperidin-2-ylmethyl)propan-1-amine
CID 106623577
2-methyl-4-nitro-N-propyl-N-(pyrrolidin-2-ylmethyl)aniline
CID 106619611
4,6-dimethyl-N-(piperidin-2-ylmethyl)-N-propylpyrimidin-2-amine
CID 106642566

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[piperidin-2-ylmethyl(propyl)amino]benzonitrile?
The IUPAC name of 3-fluoro-4-[piperidin-2-ylmethyl(propyl)amino]benzonitrile (CID 106642506) is 3-fluoro-4-[piperidin-2-ylmethyl(propyl)amino]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[piperidin-2-ylmethyl(propyl)amino]benzonitrile?
The canonical SMILES for 3-fluoro-4-[piperidin-2-ylmethyl(propyl)amino]benzonitrile is CCCN(CC1CCCCN1)c1ccc(C#N)cc1F.
What is the InChIKey of 3-fluoro-4-[piperidin-2-ylmethyl(propyl)amino]benzonitrile?
The InChIKey is HILYEGKCSQEISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3/c1-2-9-20(12-14-5-3-4-8-19-14)16-7-6-13(11-18)10-15(16)17/h6-7,10,14,19H,2-5,8-9,12H2,1H3.
What are the key properties of 3-fluoro-4-[piperidin-2-ylmethyl(propyl)amino]benzonitrile?
3-fluoro-4-[piperidin-2-ylmethyl(propyl)amino]benzonitrile has a molecular weight of 275.37 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[piperidin-2-ylmethyl(propyl)amino]benzonitrile is sourced from PubChem (CID 106642506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).