3-[[cyclopropyl(piperidin-3-ylmethyl)amino]methyl]-2-fluorobenzonitrile

C17H22FN3 — CID 107119079

IUPAC3-[[cyclopropyl(piperidin-3-ylmethyl)amino]methyl]-2-fluorobenzonitrile
SMILESN#Cc1cccc(CN(CC2CCCNC2)C2CC2)c1F
InChIInChI=1S/C17H22FN3/c18-17-14(9-19)4-1-5-15(17)12-21(16-6-7-16)11-13-3-2-8-20-10-13/h1,4-5,13,16,20H,2-3,6-8,10-12H2
InChIKeyTZYZVNHFXUCRPW-UHFFFAOYSA-N
MW287.38 g/mol
LogP2.66
Rot. Bonds5

About 3-[[cyclopropyl(piperidin-3-ylmethyl)amino]methyl]-2-fluorobenzonitrile

3-[[cyclopropyl(piperidin-3-ylmethyl)amino]methyl]-2-fluorobenzonitrile (PubChem CID 107119079) has the molecular formula C17H22FN3 and a molecular weight of 287.38 g/mol. Its IUPAC name is 3-[[cyclopropyl(piperidin-3-ylmethyl)amino]methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[cyclopropyl(piperidin-3-ylmethyl)amino]methyl]-2-fluorobenzonitrile
PubChem CID107119079
Molecular FormulaC17H22FN3
Molecular Weight287.38 g/mol
Exact Mass287.18
IUPAC Name3-[[cyclopropyl(piperidin-3-ylmethyl)amino]methyl]-2-fluorobenzonitrile
SMILESN#Cc1cccc(CN(CC2CCCNC2)C2CC2)c1F
InChIInChI=1S/C17H22FN3/c18-17-14(9-19)4-1-5-15(17)12-21(16-6-7-16)11-13-3-2-8-20-10-13/h1,4-5,13,16,20H,2-3,6-8,10-12H2
InChIKeyTZYZVNHFXUCRPW-UHFFFAOYSA-N
XLogP2.66
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[[cyclopropyl(piperidin-3-ylmethyl)amino]methyl]-2-fluorobenzonitrile 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

2-fluoro-3-(2-piperidin-3-ylethoxymethyl)benzonitrile
CID 107118727
N-benzyl-N-[[(3R)-piperidin-3-yl]methyl]cyclopropanamine
CID 96555707
2-[(3-cyano-2-fluorophenyl)methyl-piperidin-4-ylamino]acetamide
CID 107118948
2-[[cyclopropyl(piperidin-3-ylmethyl)amino]methyl]-4-fluorophenol
CID 107699302
3-[[cyclopentyl(methyl)amino]methyl]-2-fluorobenzonitrile
CID 103912018
3-[[cyclopentyl(3-methylbutyl)amino]methyl]-2-fluorobenzonitrile
CID 107114969
3-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]-2-fluorobenzonitrile
CID 103912099
4-bromo-2-[[cyclopropyl(piperidin-3-ylmethyl)amino]methyl]phenol
CID 107739211
N-[(2,3-difluorophenyl)methyl]-N-(piperidin-3-ylmethyl)ethanamine
CID 106624705
N-(cyclopentylmethyl)-N-[(2-fluorophenyl)methyl]cyclopropanamine
CID 112828716
N-[[4-(difluoromethyl)phenyl]methyl]-N-(piperidin-3-ylmethyl)cyclopropanamine
CID 106624895
N-[(2-bromo-4-methylphenyl)methyl]-N-(piperidin-3-ylmethyl)cyclopropanamine
CID 106624762

Frequently Asked Questions

What is the IUPAC name of 3-[[cyclopropyl(piperidin-3-ylmethyl)amino]methyl]-2-fluorobenzonitrile?
The IUPAC name of 3-[[cyclopropyl(piperidin-3-ylmethyl)amino]methyl]-2-fluorobenzonitrile (CID 107119079) is 3-[[cyclopropyl(piperidin-3-ylmethyl)amino]methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[[cyclopropyl(piperidin-3-ylmethyl)amino]methyl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[[cyclopropyl(piperidin-3-ylmethyl)amino]methyl]-2-fluorobenzonitrile is N#Cc1cccc(CN(CC2CCCNC2)C2CC2)c1F.
What is the InChIKey of 3-[[cyclopropyl(piperidin-3-ylmethyl)amino]methyl]-2-fluorobenzonitrile?
The InChIKey is TZYZVNHFXUCRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3/c18-17-14(9-19)4-1-5-15(17)12-21(16-6-7-16)11-13-3-2-8-20-10-13/h1,4-5,13,16,20H,2-3,6-8,10-12H2.
What are the key properties of 3-[[cyclopropyl(piperidin-3-ylmethyl)amino]methyl]-2-fluorobenzonitrile?
3-[[cyclopropyl(piperidin-3-ylmethyl)amino]methyl]-2-fluorobenzonitrile has a molecular weight of 287.38 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[cyclopropyl(piperidin-3-ylmethyl)amino]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107119079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).