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

C11H19F2N3O — CID 83993356

IUPAC2-[3-(2,2-difluoroethylamino)-5-(1-hydroxyethyl)piperidin-1-yl]acetonitrile
SMILESCC(O)C1CC(NCC(F)F)CN(CC#N)C1
InChIInChI=1S/C11H19F2N3O/c1-8(17)9-4-10(15-5-11(12)13)7-16(6-9)3-2-14/h8-11,15,17H,3-7H2,1H3
InChIKeyOMKODZYPZPZUKL-UHFFFAOYSA-N
MW247.29 g/mol
LogP0.44
Rot. Bonds5

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

2-[3-(2,2-difluoroethylamino)-5-(1-hydroxyethyl)piperidin-1-yl]acetonitrile (PubChem CID 83993356) has the molecular formula C11H19F2N3O and a molecular weight of 247.29 g/mol. Its IUPAC name is 2-[3-(2,2-difluoroethylamino)-5-(1-hydroxyethyl)piperidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-(2,2-difluoroethylamino)-5-(1-hydroxyethyl)piperidin-1-yl]acetonitrile
PubChem CID83993356
Molecular FormulaC11H19F2N3O
Molecular Weight247.29 g/mol
Exact Mass247.15
IUPAC Name2-[3-(2,2-difluoroethylamino)-5-(1-hydroxyethyl)piperidin-1-yl]acetonitrile
SMILESCC(O)C1CC(NCC(F)F)CN(CC#N)C1
InChIInChI=1S/C11H19F2N3O/c1-8(17)9-4-10(15-5-11(12)13)7-16(6-9)3-2-14/h8-11,15,17H,3-7H2,1H3
InChIKeyOMKODZYPZPZUKL-UHFFFAOYSA-N
XLogP0.44
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(2,2-difluoroethylamino)-5-(2-hydroxybutyl)piperidin-1-yl]acetonitrile
CID 83993358
1-[1-cyclopropyl-5-(2,2-difluoroethylamino)piperidin-3-yl]ethanol
CID 83993163
1-[3-(2,2-difluoroethylamino)-5-(1-hydroxyethyl)piperidin-1-yl]ethanone
CID 83992992
2-[3-(cyclopropylmethyl)-5-(2,2-difluoroethylamino)piperidin-1-yl]acetonitrile
CID 83993343
methyl 3-(2,2-difluoroethylamino)-5-(1-hydroxyethyl)piperidine-1-carboxylate
CID 83992933
tert-butyl N-[1-(cyanomethyl)-5-(1-hydroxyethyl)piperidin-3-yl]carbamate
CID 112544813
methyl 3-[1-(cyanomethyl)-5-(2,2-difluoroethylamino)piperidin-3-yl]propanoate
CID 83993354
1-[5-(2,2-difluoroethylamino)-1-(2-methylpropyl)piperidin-3-yl]propan-1-ol
CID 83992859
2-[3-benzyl-5-(2,2-difluoroethylamino)piperidin-1-yl]acetonitrile
CID 83993345
2-[3-(3-methylbutylamino)-5-propan-2-ylpiperidin-1-yl]acetonitrile
CID 83996109
N-[1-(cyanomethyl)-5-propan-2-ylpiperidin-3-yl]-2-methylpropanamide
CID 112542922
2-[3-(2,2-dimethylpropylamino)-5-(1-hydroxypropyl)piperidin-1-yl]acetonitrile
CID 83995432

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,2-difluoroethylamino)-5-(1-hydroxyethyl)piperidin-1-yl]acetonitrile?
The IUPAC name of 2-[3-(2,2-difluoroethylamino)-5-(1-hydroxyethyl)piperidin-1-yl]acetonitrile (CID 83993356) is 2-[3-(2,2-difluoroethylamino)-5-(1-hydroxyethyl)piperidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[3-(2,2-difluoroethylamino)-5-(1-hydroxyethyl)piperidin-1-yl]acetonitrile?
The canonical SMILES for 2-[3-(2,2-difluoroethylamino)-5-(1-hydroxyethyl)piperidin-1-yl]acetonitrile is CC(O)C1CC(NCC(F)F)CN(CC#N)C1.
What is the InChIKey of 2-[3-(2,2-difluoroethylamino)-5-(1-hydroxyethyl)piperidin-1-yl]acetonitrile?
The InChIKey is OMKODZYPZPZUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2N3O/c1-8(17)9-4-10(15-5-11(12)13)7-16(6-9)3-2-14/h8-11,15,17H,3-7H2,1H3.
What are the key properties of 2-[3-(2,2-difluoroethylamino)-5-(1-hydroxyethyl)piperidin-1-yl]acetonitrile?
2-[3-(2,2-difluoroethylamino)-5-(1-hydroxyethyl)piperidin-1-yl]acetonitrile has a molecular weight of 247.29 g/mol, XLogP of 0.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,2-difluoroethylamino)-5-(1-hydroxyethyl)piperidin-1-yl]acetonitrile is sourced from PubChem (CID 83993356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).