[(1S)-cyclohex-3-en-1-yl]-[(2S)-2-propyl-2-(trifluoromethyl)pyrrolidin-1-yl]methanone

C15H22F3NO — CID 97098122

IUPAC[(1S)-cyclohex-3-en-1-yl]-[(2S)-2-propyl-2-(trifluoromethyl)pyrrolidin-1-yl]methanone
SMILESCCC[C@@]1(C(F)(F)F)CCCN1C(=O)[C@@H]1CC=CCC1
InChIInChI=1S/C15H22F3NO/c1-2-9-14(15(16,17)18)10-6-11-19(14)13(20)12-7-4-3-5-8-12/h3-4,12H,2,5-11H2,1H3/t12-,14+/m1/s1
InChIKeyVJKFHVZYPZLBOS-OCCSQVGLSA-N
MW289.34 g/mol
LogP4.07
Rot. Bonds3

About [(1S)-cyclohex-3-en-1-yl]-[(2S)-2-propyl-2-(trifluoromethyl)pyrrolidin-1-yl]methanone

[(1S)-cyclohex-3-en-1-yl]-[(2S)-2-propyl-2-(trifluoromethyl)pyrrolidin-1-yl]methanone (PubChem CID 97098122) has the molecular formula C15H22F3NO and a molecular weight of 289.34 g/mol. Its IUPAC name is [(1S)-cyclohex-3-en-1-yl]-[(2S)-2-propyl-2-(trifluoromethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[(1S)-cyclohex-3-en-1-yl]-[(2S)-2-propyl-2-(trifluoromethyl)pyrrolidin-1-yl]methanone
PubChem CID97098122
Molecular FormulaC15H22F3NO
Molecular Weight289.34 g/mol
Exact Mass289.17
IUPAC Name[(1S)-cyclohex-3-en-1-yl]-[(2S)-2-propyl-2-(trifluoromethyl)pyrrolidin-1-yl]methanone
SMILESCCC[C@@]1(C(F)(F)F)CCCN1C(=O)[C@@H]1CC=CCC1
InChIInChI=1S/C15H22F3NO/c1-2-9-14(15(16,17)18)10-6-11-19(14)13(20)12-7-4-3-5-8-12/h3-4,12H,2,5-11H2,1H3/t12-,14+/m1/s1
InChIKeyVJKFHVZYPZLBOS-OCCSQVGLSA-N
XLogP4.07
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-Acetyl-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene
CID 539966
Pyrrolidine, 1-((6-methyl-3-cyclohexen-1-yl)carbonyl)-
CID 3050744
1-[3,3-Di(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]propan-1-one
CID 546550
2-Isobutyryl-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene
CID 4190724
Cyclohex-3-en-1-yl-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 45800434
2-[(1R)-cyclopent-2-en-1-yl]-N-ethyl-N-(2,2,2-trifluoroethyl)acetamide
CID 97864631
1-[(1R,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]ethanone
CID 728911
4,4,4-trifluoro-1-(4-pentan-2-yl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
CID 134375484
(3-Methyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)-[3-(trifluoromethyl)cyclobutyl]methanone
CID 137444346
(2-Methylpyrrolidin-1-yl)-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanone
CID 142809202
[(1R)-cyclohex-3-en-1-yl]-pyrrolidin-1-ylmethanone
CID 36691114
1-[(1S,4R)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]propan-1-one
CID 723228

Frequently Asked Questions

What is the IUPAC name of [(1S)-cyclohex-3-en-1-yl]-[(2S)-2-propyl-2-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [(1S)-cyclohex-3-en-1-yl]-[(2S)-2-propyl-2-(trifluoromethyl)pyrrolidin-1-yl]methanone (CID 97098122) is [(1S)-cyclohex-3-en-1-yl]-[(2S)-2-propyl-2-(trifluoromethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [(1S)-cyclohex-3-en-1-yl]-[(2S)-2-propyl-2-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [(1S)-cyclohex-3-en-1-yl]-[(2S)-2-propyl-2-(trifluoromethyl)pyrrolidin-1-yl]methanone is CCC[C@@]1(C(F)(F)F)CCCN1C(=O)[C@@H]1CC=CCC1.
What is the InChIKey of [(1S)-cyclohex-3-en-1-yl]-[(2S)-2-propyl-2-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The InChIKey is VJKFHVZYPZLBOS-OCCSQVGLSA-N. The full InChI is InChI=1S/C15H22F3NO/c1-2-9-14(15(16,17)18)10-6-11-19(14)13(20)12-7-4-3-5-8-12/h3-4,12H,2,5-11H2,1H3/t12-,14+/m1/s1.
What are the key properties of [(1S)-cyclohex-3-en-1-yl]-[(2S)-2-propyl-2-(trifluoromethyl)pyrrolidin-1-yl]methanone?
[(1S)-cyclohex-3-en-1-yl]-[(2S)-2-propyl-2-(trifluoromethyl)pyrrolidin-1-yl]methanone has a molecular weight of 289.34 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-cyclohex-3-en-1-yl]-[(2S)-2-propyl-2-(trifluoromethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 97098122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).