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

C13H21F2N3 — CID 83993343

IUPAC2-[3-(cyclopropylmethyl)-5-(2,2-difluoroethylamino)piperidin-1-yl]acetonitrile
SMILESN#CCN1CC(CC2CC2)CC(NCC(F)F)C1
InChIInChI=1S/C13H21F2N3/c14-13(15)7-17-12-6-11(5-10-1-2-10)8-18(9-12)4-3-16/h10-13,17H,1-2,4-9H2
InChIKeyNTRFLJCNJRHHSX-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.86
Rot. Bonds6

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

2-[3-(cyclopropylmethyl)-5-(2,2-difluoroethylamino)piperidin-1-yl]acetonitrile (PubChem CID 83993343) has the molecular formula C13H21F2N3 and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-[3-(cyclopropylmethyl)-5-(2,2-difluoroethylamino)piperidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-(cyclopropylmethyl)-5-(2,2-difluoroethylamino)piperidin-1-yl]acetonitrile
PubChem CID83993343
Molecular FormulaC13H21F2N3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Name2-[3-(cyclopropylmethyl)-5-(2,2-difluoroethylamino)piperidin-1-yl]acetonitrile
SMILESN#CCN1CC(CC2CC2)CC(NCC(F)F)C1
InChIInChI=1S/C13H21F2N3/c14-13(15)7-17-12-6-11(5-10-1-2-10)8-18(9-12)4-3-16/h10-13,17H,1-2,4-9H2
InChIKeyNTRFLJCNJRHHSX-UHFFFAOYSA-N
XLogP1.86
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.86
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-(cyclopropylmethyl)-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetonitrile
CID 83992649
2-[3-(2,2-difluoroethylamino)-5-(2-hydroxybutyl)piperidin-1-yl]acetonitrile
CID 83993358
2-[3-benzyl-5-(2,2-difluoroethylamino)piperidin-1-yl]acetonitrile
CID 83993345
methyl 3-[1-(cyanomethyl)-5-(2,2-difluoroethylamino)piperidin-3-yl]propanoate
CID 83993354
1-cyclopropyl-5-(cyclopropylmethyl)-N-(2,2-difluoroethyl)piperidin-3-amine
CID 83993151
2-[3-(2,2-difluoroethylamino)-5-(1-hydroxyethyl)piperidin-1-yl]acetonitrile
CID 83993356
2-[1-(cyclopropylmethyl)-5-(2,2-difluoroethylamino)piperidin-3-yl]ethanol
CID 83993226
5-butyl-N-(2,2-difluoroethyl)-1-propylpiperidin-3-amine
CID 83992822
1-butyl-5-(cyclopropylmethyl)-N-(2-methylpropyl)piperidin-3-amine
CID 83994249
1-(cyclohexylmethyl)-N-(2,2-difluoroethyl)-5-ethylpiperidin-3-amine
CID 83993289
2-[3-(3-methylbutylamino)-5-propylpiperidin-1-yl]acetonitrile
CID 83996107
N,1,5-tris(cyclopropylmethyl)piperidin-3-amine
CID 83996680

Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclopropylmethyl)-5-(2,2-difluoroethylamino)piperidin-1-yl]acetonitrile?
The IUPAC name of 2-[3-(cyclopropylmethyl)-5-(2,2-difluoroethylamino)piperidin-1-yl]acetonitrile (CID 83993343) is 2-[3-(cyclopropylmethyl)-5-(2,2-difluoroethylamino)piperidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[3-(cyclopropylmethyl)-5-(2,2-difluoroethylamino)piperidin-1-yl]acetonitrile?
The canonical SMILES for 2-[3-(cyclopropylmethyl)-5-(2,2-difluoroethylamino)piperidin-1-yl]acetonitrile is N#CCN1CC(CC2CC2)CC(NCC(F)F)C1.
What is the InChIKey of 2-[3-(cyclopropylmethyl)-5-(2,2-difluoroethylamino)piperidin-1-yl]acetonitrile?
The InChIKey is NTRFLJCNJRHHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2N3/c14-13(15)7-17-12-6-11(5-10-1-2-10)8-18(9-12)4-3-16/h10-13,17H,1-2,4-9H2.
What are the key properties of 2-[3-(cyclopropylmethyl)-5-(2,2-difluoroethylamino)piperidin-1-yl]acetonitrile?
2-[3-(cyclopropylmethyl)-5-(2,2-difluoroethylamino)piperidin-1-yl]acetonitrile has a molecular weight of 257.33 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyclopropylmethyl)-5-(2,2-difluoroethylamino)piperidin-1-yl]acetonitrile is sourced from PubChem (CID 83993343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).