4-[[1-(cyanomethyl)piperidin-4-yl]amino]-3-fluorobenzonitrile

C14H15FN4 — CID 63626255

IUPAC4-[[1-(cyanomethyl)piperidin-4-yl]amino]-3-fluorobenzonitrile
SMILESN#CCN1CCC(Nc2ccc(C#N)cc2F)CC1
InChIInChI=1S/C14H15FN4/c15-13-9-11(10-17)1-2-14(13)18-12-3-6-19(7-4-12)8-5-16/h1-2,9,12,18H,3-4,6-8H2
InChIKeyPXEKRZYVOBVMGK-UHFFFAOYSA-N
MW258.30 g/mol
LogP2.10
Rot. Bonds3

About 4-[[1-(cyanomethyl)piperidin-4-yl]amino]-3-fluorobenzonitrile

4-[[1-(cyanomethyl)piperidin-4-yl]amino]-3-fluorobenzonitrile (PubChem CID 63626255) has the molecular formula C14H15FN4 and a molecular weight of 258.30 g/mol. Its IUPAC name is 4-[[1-(cyanomethyl)piperidin-4-yl]amino]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[1-(cyanomethyl)piperidin-4-yl]amino]-3-fluorobenzonitrile
PubChem CID63626255
Molecular FormulaC14H15FN4
Molecular Weight258.30 g/mol
Exact Mass258.13
IUPAC Name4-[[1-(cyanomethyl)piperidin-4-yl]amino]-3-fluorobenzonitrile
SMILESN#CCN1CCC(Nc2ccc(C#N)cc2F)CC1
InChIInChI=1S/C14H15FN4/c15-13-9-11(10-17)1-2-14(13)18-12-3-6-19(7-4-12)8-5-16/h1-2,9,12,18H,3-4,6-8H2
InChIKeyPXEKRZYVOBVMGK-UHFFFAOYSA-N
XLogP2.10
TPSA62.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze 4-[[1-(cyanomethyl)piperidin-4-yl]amino]-3-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

3-[(1-benzylpiperidin-4-yl)amino]-4-fluorobenzonitrile
CID 21015031
4-[[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]amino]-3-fluorobenzonitrile
CID 133336170
N-(4-chloro-2-fluorophenyl)-1-prop-2-ynylpiperidin-4-amine
CID 43785106
4-bromo-2-[[1-(cyanomethyl)piperidin-4-yl]amino]benzonitrile
CID 114901231
4-[[4-(cyanomethyl)piperazin-1-yl]methyl]-3-fluorobenzonitrile
CID 63336896
4-[(3-cyclopropylcyclohexyl)amino]-3-fluorobenzonitrile
CID 79033558
3,5-difluoro-4-[4-(2-fluoroanilino)piperidin-1-yl]benzonitrile
CID 133330748
2-[4-(2-chloro-4-nitroanilino)piperidin-1-yl]acetonitrile
CID 63625562
3-fluoro-4-(methylamino)benzonitrile
CID 21029569
2-[4-(pyridin-4-ylamino)piperidin-1-yl]acetonitrile
CID 63626617
3-fluoro-4-methyl-5-[(1-propylazepan-4-yl)amino]benzonitrile
CID 65074572
4-acetyl-3-[(1-ethylpiperidin-4-yl)amino]benzonitrile
CID 133466162

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(cyanomethyl)piperidin-4-yl]amino]-3-fluorobenzonitrile?
The IUPAC name of 4-[[1-(cyanomethyl)piperidin-4-yl]amino]-3-fluorobenzonitrile (CID 63626255) is 4-[[1-(cyanomethyl)piperidin-4-yl]amino]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[1-(cyanomethyl)piperidin-4-yl]amino]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[1-(cyanomethyl)piperidin-4-yl]amino]-3-fluorobenzonitrile is N#CCN1CCC(Nc2ccc(C#N)cc2F)CC1.
What is the InChIKey of 4-[[1-(cyanomethyl)piperidin-4-yl]amino]-3-fluorobenzonitrile?
The InChIKey is PXEKRZYVOBVMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN4/c15-13-9-11(10-17)1-2-14(13)18-12-3-6-19(7-4-12)8-5-16/h1-2,9,12,18H,3-4,6-8H2.
What are the key properties of 4-[[1-(cyanomethyl)piperidin-4-yl]amino]-3-fluorobenzonitrile?
4-[[1-(cyanomethyl)piperidin-4-yl]amino]-3-fluorobenzonitrile has a molecular weight of 258.30 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(cyanomethyl)piperidin-4-yl]amino]-3-fluorobenzonitrile is sourced from PubChem (CID 63626255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).