2-[3-benzyl-5-(2,2-difluoroethylamino)piperidin-1-yl]acetonitrile

C16H21F2N3 — CID 83993345

IUPAC2-[3-benzyl-5-(2,2-difluoroethylamino)piperidin-1-yl]acetonitrile
SMILESN#CCN1CC(Cc2ccccc2)CC(NCC(F)F)C1
InChIInChI=1S/C16H21F2N3/c17-16(18)10-20-15-9-14(11-21(12-15)7-6-19)8-13-4-2-1-3-5-13/h1-5,14-16,20H,7-12H2
InChIKeyQFHZJZZJMBBAEY-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.30
Rot. Bonds6

About 2-[3-benzyl-5-(2,2-difluoroethylamino)piperidin-1-yl]acetonitrile

2-[3-benzyl-5-(2,2-difluoroethylamino)piperidin-1-yl]acetonitrile (PubChem CID 83993345) has the molecular formula C16H21F2N3 and a molecular weight of 293.36 g/mol. Its IUPAC name is 2-[3-benzyl-5-(2,2-difluoroethylamino)piperidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-benzyl-5-(2,2-difluoroethylamino)piperidin-1-yl]acetonitrile
PubChem CID83993345
Molecular FormulaC16H21F2N3
Molecular Weight293.36 g/mol
Exact Mass293.17
IUPAC Name2-[3-benzyl-5-(2,2-difluoroethylamino)piperidin-1-yl]acetonitrile
SMILESN#CCN1CC(Cc2ccccc2)CC(NCC(F)F)C1
InChIInChI=1S/C16H21F2N3/c17-16(18)10-20-15-9-14(11-21(12-15)7-6-19)8-13-4-2-1-3-5-13/h1-5,14-16,20H,7-12H2
InChIKeyQFHZJZZJMBBAEY-UHFFFAOYSA-N
XLogP2.30
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-benzyl-5-(cyclohexylamino)piperidin-1-yl]acetonitrile
CID 83999569
2-[3-(2,2-difluoroethylamino)-5-(1-hydroxyethyl)piperidin-1-yl]acetonitrile
CID 83993356
methyl 3-[1-(cyanomethyl)-5-(2,2-difluoroethylamino)piperidin-3-yl]propanoate
CID 83993354
5-benzyl-1-ethyl-N-methylpiperidin-3-amine
CID 83989565
benzyl N-[1-(cyanomethyl)-5-ethylpiperidin-3-yl]carbamate
CID 112545113
N-(2,2-difluoroethyl)-1-methyl-5-(thiophen-3-ylmethyl)piperidin-3-amine
CID 83992767
5-benzyl-N-(cyclobutylmethyl)-1-ethylpiperidin-3-amine
CID 83996943
1-benzhydryl-N-(2,2-difluoroethyl)azetidin-3-amine
CID 155893038
2-[3-(cyclopropylmethyl)-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetonitrile
CID 83992649
5-butyl-N-(2,2-difluoroethyl)-1-propylpiperidin-3-amine
CID 83992822
2-[1-(cyclopropylmethyl)-5-(2,2-difluoroethylamino)piperidin-3-yl]ethanol
CID 83993226
N-(5-benzyl-1-ethylpiperidin-3-yl)-2,2-dimethylpropanamide
CID 112542121

Frequently Asked Questions

What is the IUPAC name of 2-[3-benzyl-5-(2,2-difluoroethylamino)piperidin-1-yl]acetonitrile?
The IUPAC name of 2-[3-benzyl-5-(2,2-difluoroethylamino)piperidin-1-yl]acetonitrile (CID 83993345) is 2-[3-benzyl-5-(2,2-difluoroethylamino)piperidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[3-benzyl-5-(2,2-difluoroethylamino)piperidin-1-yl]acetonitrile?
The canonical SMILES for 2-[3-benzyl-5-(2,2-difluoroethylamino)piperidin-1-yl]acetonitrile is N#CCN1CC(Cc2ccccc2)CC(NCC(F)F)C1.
What is the InChIKey of 2-[3-benzyl-5-(2,2-difluoroethylamino)piperidin-1-yl]acetonitrile?
The InChIKey is QFHZJZZJMBBAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2N3/c17-16(18)10-20-15-9-14(11-21(12-15)7-6-19)8-13-4-2-1-3-5-13/h1-5,14-16,20H,7-12H2.
What are the key properties of 2-[3-benzyl-5-(2,2-difluoroethylamino)piperidin-1-yl]acetonitrile?
2-[3-benzyl-5-(2,2-difluoroethylamino)piperidin-1-yl]acetonitrile has a molecular weight of 293.36 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-benzyl-5-(2,2-difluoroethylamino)piperidin-1-yl]acetonitrile is sourced from PubChem (CID 83993345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).