2-[(3S)-3-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetonitrile

C9H14F3N3 — CID 164642254

IUPAC2-[(3S)-3-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetonitrile
SMILESN#CCN1CCC[C@H](NCC(F)(F)F)C1
InChIInChI=1S/C9H14F3N3/c10-9(11,12)7-14-8-2-1-4-15(6-8)5-3-13/h8,14H,1-2,4-7H2/t8-/m0/s1
InChIKeyRDPJEHXDZYZVNQ-QMMMGPOBSA-N
MW221.23 g/mol
LogP1.13
Rot. Bonds3

About 2-[(3S)-3-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetonitrile

2-[(3S)-3-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetonitrile (PubChem CID 164642254) has the molecular formula C9H14F3N3 and a molecular weight of 221.23 g/mol. Its IUPAC name is 2-[(3S)-3-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[(3S)-3-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetonitrile
PubChem CID164642254
Molecular FormulaC9H14F3N3
Molecular Weight221.23 g/mol
Exact Mass221.11
IUPAC Name2-[(3S)-3-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetonitrile
SMILESN#CCN1CCC[C@H](NCC(F)(F)F)C1
InChIInChI=1S/C9H14F3N3/c10-9(11,12)7-14-8-2-1-4-15(6-8)5-3-13/h8,14H,1-2,4-7H2/t8-/m0/s1
InChIKeyRDPJEHXDZYZVNQ-QMMMGPOBSA-N
XLogP1.13
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetonitrile?
The IUPAC name of 2-[(3S)-3-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetonitrile (CID 164642254) is 2-[(3S)-3-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[(3S)-3-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetonitrile?
The canonical SMILES for 2-[(3S)-3-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetonitrile is N#CCN1CCC[C@H](NCC(F)(F)F)C1.
What is the InChIKey of 2-[(3S)-3-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetonitrile?
The InChIKey is RDPJEHXDZYZVNQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H14F3N3/c10-9(11,12)7-14-8-2-1-4-15(6-8)5-3-13/h8,14H,1-2,4-7H2/t8-/m0/s1.
What are the key properties of 2-[(3S)-3-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetonitrile?
2-[(3S)-3-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetonitrile has a molecular weight of 221.23 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetonitrile is sourced from PubChem (CID 164642254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).