2,2,2-trifluoro-1-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]ethanone

C16H19F3N2O — CID 129279870

IUPAC2,2,2-trifluoro-1-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]ethanone
SMILESO=C(N1CCC(N[C@@H]2C[C@H]2c2ccccc2)CC1)C(F)(F)F
InChIInChI=1S/C16H19F3N2O/c17-16(18,19)15(22)21-8-6-12(7-9-21)20-14-10-13(14)11-4-2-1-3-5-11/h1-5,12-14,20H,6-10H2/t13-,14+/m0/s1
InChIKeyDGWVIICLBIXNBC-UONOGXRCSA-N
MW312.33 g/mol
LogP2.69
Rot. Bonds3

About 2,2,2-trifluoro-1-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]ethanone

2,2,2-trifluoro-1-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]ethanone (PubChem CID 129279870) has the molecular formula C16H19F3N2O and a molecular weight of 312.33 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]ethanone
PubChem CID129279870
Molecular FormulaC16H19F3N2O
Molecular Weight312.33 g/mol
Exact Mass312.14
IUPAC Name2,2,2-trifluoro-1-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]ethanone
SMILESO=C(N1CCC(N[C@@H]2C[C@H]2c2ccccc2)CC1)C(F)(F)F
InChIInChI=1S/C16H19F3N2O/c17-16(18,19)15(22)21-8-6-12(7-9-21)20-14-10-13(14)11-4-2-1-3-5-11/h1-5,12-14,20H,6-10H2/t13-,14+/m0/s1
InChIKeyDGWVIICLBIXNBC-UONOGXRCSA-N
XLogP2.69
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]ethanone (CID 129279870) is 2,2,2-trifluoro-1-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]ethanone is O=C(N1CCC(N[C@@H]2C[C@H]2c2ccccc2)CC1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]ethanone?
The InChIKey is DGWVIICLBIXNBC-UONOGXRCSA-N. The full InChI is InChI=1S/C16H19F3N2O/c17-16(18,19)15(22)21-8-6-12(7-9-21)20-14-10-13(14)11-4-2-1-3-5-11/h1-5,12-14,20H,6-10H2/t13-,14+/m0/s1.
What are the key properties of 2,2,2-trifluoro-1-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]ethanone?
2,2,2-trifluoro-1-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]ethanone has a molecular weight of 312.33 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 129279870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).