2,2,2-trifluoro-1-[(3S)-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]ethanone

C9H11F6NO2 — CID 95566438

IUPAC2,2,2-trifluoro-1-[(3S)-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]ethanone
SMILESO=C(N1CCC[C@H]([C@H](O)C(F)(F)F)C1)C(F)(F)F
InChIInChI=1S/C9H11F6NO2/c10-8(11,12)6(17)5-2-1-3-16(4-5)7(18)9(13,14)15/h5-6,17H,1-4H2/t5-,6-/m0/s1
InChIKeyCSDAQHDCIVLBEX-WDSKDSINSA-N
MW279.18 g/mol
LogP1.71
Rot. Bonds1

About 2,2,2-trifluoro-1-[(3S)-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]ethanone

2,2,2-trifluoro-1-[(3S)-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]ethanone (PubChem CID 95566438) has the molecular formula C9H11F6NO2 and a molecular weight of 279.18 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[(3S)-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[(3S)-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]ethanone
PubChem CID95566438
Molecular FormulaC9H11F6NO2
Molecular Weight279.18 g/mol
Exact Mass279.07
IUPAC Name2,2,2-trifluoro-1-[(3S)-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]ethanone
SMILESO=C(N1CCC[C@H]([C@H](O)C(F)(F)F)C1)C(F)(F)F
InChIInChI=1S/C9H11F6NO2/c10-8(11,12)6(17)5-2-1-3-16(4-5)7(18)9(13,14)15/h5-6,17H,1-4H2/t5-,6-/m0/s1
InChIKeyCSDAQHDCIVLBEX-WDSKDSINSA-N
XLogP1.71
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.18
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2,2,2-trifluoro-1-[(3S)-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]ethanone with MolForge

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Related Compounds

2,2,2-trifluoro-1-[3-(2,2,2-trifluoro-1-hydroxyethyl)azetidin-1-yl]ethanone
CID 167715234
tert-butyl (3S)-3-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidine-1-carboxylate
CID 95566444
2,2,2-trifluoro-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone
CID 62733731
1-[3-(2-amino-1-hydroxyethyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone
CID 115006788
1-(3-ethylpiperidin-1-yl)-2,2,2-trifluoroethanone
CID 62490949
1-[(3R)-3-(aminomethyl)piperidin-1-yl]-2,2,2-trifluoroethanone
CID 95013458
N-cyclopropyl-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxamide
CID 110344179
N-[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]methanesulfonamide
CID 62490631
2-[(3S)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]acetic acid
CID 94539611
tert-butyl (3R)-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylate
CID 102216136
2,2,2-trifluoro-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
CID 110344018
2,2,2-trifluoro-1-[4-(1-hydroxypropyl)piperidin-1-yl]ethanone
CID 112537598

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[(3S)-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[(3S)-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]ethanone (CID 95566438) is 2,2,2-trifluoro-1-[(3S)-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[(3S)-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[(3S)-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]ethanone is O=C(N1CCC[C@H]([C@H](O)C(F)(F)F)C1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[(3S)-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]ethanone?
The InChIKey is CSDAQHDCIVLBEX-WDSKDSINSA-N. The full InChI is InChI=1S/C9H11F6NO2/c10-8(11,12)6(17)5-2-1-3-16(4-5)7(18)9(13,14)15/h5-6,17H,1-4H2/t5-,6-/m0/s1.
What are the key properties of 2,2,2-trifluoro-1-[(3S)-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]ethanone?
2,2,2-trifluoro-1-[(3S)-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]ethanone has a molecular weight of 279.18 g/mol, XLogP of 1.71, 1 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-[(3S)-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 95566438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).