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

C13H23F2N3O — CID 83993358

IUPAC2-[3-(2,2-difluoroethylamino)-5-(2-hydroxybutyl)piperidin-1-yl]acetonitrile
SMILESCCC(O)CC1CC(NCC(F)F)CN(CC#N)C1
InChIInChI=1S/C13H23F2N3O/c1-2-12(19)6-10-5-11(17-7-13(14)15)9-18(8-10)4-3-16/h10-13,17,19H,2,4-9H2,1H3
InChIKeyYFNNGVJCFUHYQM-UHFFFAOYSA-N
MW275.34 g/mol
LogP1.22
Rot. Bonds7

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

2-[3-(2,2-difluoroethylamino)-5-(2-hydroxybutyl)piperidin-1-yl]acetonitrile (PubChem CID 83993358) has the molecular formula C13H23F2N3O and a molecular weight of 275.34 g/mol. Its IUPAC name is 2-[3-(2,2-difluoroethylamino)-5-(2-hydroxybutyl)piperidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-(2,2-difluoroethylamino)-5-(2-hydroxybutyl)piperidin-1-yl]acetonitrile
PubChem CID83993358
Molecular FormulaC13H23F2N3O
Molecular Weight275.34 g/mol
Exact Mass275.18
IUPAC Name2-[3-(2,2-difluoroethylamino)-5-(2-hydroxybutyl)piperidin-1-yl]acetonitrile
SMILESCCC(O)CC1CC(NCC(F)F)CN(CC#N)C1
InChIInChI=1S/C13H23F2N3O/c1-2-12(19)6-10-5-11(17-7-13(14)15)9-18(8-10)4-3-16/h10-13,17,19H,2,4-9H2,1H3
InChIKeyYFNNGVJCFUHYQM-UHFFFAOYSA-N
XLogP1.22
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 51.22
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-[1-Methyl-5-(2,2,2-trifluoroethylamino)piperidin-3-yl]ethanol
CID 83992066
3-[1-Methyl-5-(2,2,2-trifluoroethylamino)piperidin-3-yl]propan-1-ol
CID 83992073
1-[1-Methyl-5-(2,2,2-trifluoroethylamino)piperidin-3-yl]ethanol
CID 83992075
1-[1-Methyl-5-(2,2,2-trifluoroethylamino)piperidin-3-yl]propan-1-ol
CID 83992076
1-[1-Methyl-5-(2,2,2-trifluoroethylamino)piperidin-3-yl]butan-2-ol
CID 83992077
3-Methyl-1-[1-methyl-5-(2,2,2-trifluoroethylamino)piperidin-3-yl]butan-2-ol
CID 83992078
3,3-Dimethyl-1-[1-methyl-5-(2,2,2-trifluoroethylamino)piperidin-3-yl]butan-2-ol
CID 83992079
1-Cyclopropyl-2-[1-methyl-5-(2,2,2-trifluoroethylamino)piperidin-3-yl]ethanol
CID 83992080
2-[1-Ethyl-5-(2,2,2-trifluoroethylamino)piperidin-3-yl]ethanol
CID 83992105
3-[1-Ethyl-5-(2,2,2-trifluoroethylamino)piperidin-3-yl]propan-1-ol
CID 83992112
1-[1-Ethyl-5-(2,2,2-trifluoroethylamino)piperidin-3-yl]ethanol
CID 83992114
1-[1-Ethyl-5-(2,2,2-trifluoroethylamino)piperidin-3-yl]propan-1-ol
CID 83992115

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,2-difluoroethylamino)-5-(2-hydroxybutyl)piperidin-1-yl]acetonitrile?
The IUPAC name of 2-[3-(2,2-difluoroethylamino)-5-(2-hydroxybutyl)piperidin-1-yl]acetonitrile (CID 83993358) is 2-[3-(2,2-difluoroethylamino)-5-(2-hydroxybutyl)piperidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[3-(2,2-difluoroethylamino)-5-(2-hydroxybutyl)piperidin-1-yl]acetonitrile?
The canonical SMILES for 2-[3-(2,2-difluoroethylamino)-5-(2-hydroxybutyl)piperidin-1-yl]acetonitrile is CCC(O)CC1CC(NCC(F)F)CN(CC#N)C1.
What is the InChIKey of 2-[3-(2,2-difluoroethylamino)-5-(2-hydroxybutyl)piperidin-1-yl]acetonitrile?
The InChIKey is YFNNGVJCFUHYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F2N3O/c1-2-12(19)6-10-5-11(17-7-13(14)15)9-18(8-10)4-3-16/h10-13,17,19H,2,4-9H2,1H3.
What are the key properties of 2-[3-(2,2-difluoroethylamino)-5-(2-hydroxybutyl)piperidin-1-yl]acetonitrile?
2-[3-(2,2-difluoroethylamino)-5-(2-hydroxybutyl)piperidin-1-yl]acetonitrile has a molecular weight of 275.34 g/mol, XLogP of 1.22, 7 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-(2-hydroxybutyl)piperidin-1-yl]acetonitrile is sourced from PubChem (CID 83993358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).