1-[(2S)-2-cyclohexylpyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone

C14H22F3NO2 — CID 99589529

IUPAC1-[(2S)-2-cyclohexylpyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
SMILESO=C(COCC(F)(F)F)N1CCC[C@H]1C1CCCCC1
InChIInChI=1S/C14H22F3NO2/c15-14(16,17)10-20-9-13(19)18-8-4-7-12(18)11-5-2-1-3-6-11/h11-12H,1-10H2/t12-/m0/s1
InChIKeyVXUUORSUNGGYKX-LBPRGKRZSA-N
MW293.33 g/mol
LogP3.14
Rot. Bonds4

About 1-[(2S)-2-cyclohexylpyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone

1-[(2S)-2-cyclohexylpyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone (PubChem CID 99589529) has the molecular formula C14H22F3NO2 and a molecular weight of 293.33 g/mol. Its IUPAC name is 1-[(2S)-2-cyclohexylpyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone.

Molecular Properties

Compound Name1-[(2S)-2-cyclohexylpyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
PubChem CID99589529
Molecular FormulaC14H22F3NO2
Molecular Weight293.33 g/mol
Exact Mass293.16
IUPAC Name1-[(2S)-2-cyclohexylpyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
SMILESO=C(COCC(F)(F)F)N1CCC[C@H]1C1CCCCC1
InChIInChI=1S/C14H22F3NO2/c15-14(16,17)10-20-9-13(19)18-8-4-7-12(18)11-5-2-1-3-6-11/h11-12H,1-10H2/t12-/m0/s1
InChIKeyVXUUORSUNGGYKX-LBPRGKRZSA-N
XLogP3.14
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-cyclohexylpyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
The IUPAC name of 1-[(2S)-2-cyclohexylpyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone (CID 99589529) is 1-[(2S)-2-cyclohexylpyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone.
What is the SMILES notation for 1-[(2S)-2-cyclohexylpyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
The canonical SMILES for 1-[(2S)-2-cyclohexylpyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone is O=C(COCC(F)(F)F)N1CCC[C@H]1C1CCCCC1.
What is the InChIKey of 1-[(2S)-2-cyclohexylpyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
The InChIKey is VXUUORSUNGGYKX-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H22F3NO2/c15-14(16,17)10-20-9-13(19)18-8-4-7-12(18)11-5-2-1-3-6-11/h11-12H,1-10H2/t12-/m0/s1.
What are the key properties of 1-[(2S)-2-cyclohexylpyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
1-[(2S)-2-cyclohexylpyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone has a molecular weight of 293.33 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-cyclohexylpyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone is sourced from PubChem (CID 99589529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).