[(3S)-3-hydroxypyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone

C12H18F3NO2 — CID 79543607

IUPAC[(3S)-3-hydroxypyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone
SMILESO=C(C1CCCC(C(F)(F)F)C1)N1CC[C@H](O)C1
InChIInChI=1S/C12H18F3NO2/c13-12(14,15)9-3-1-2-8(6-9)11(18)16-5-4-10(17)7-16/h8-10,17H,1-7H2/t8?,9?,10-/m0/s1
InChIKeyKITYLHBLVNUHOT-RTBKNWGFSA-N
MW265.27 g/mol
LogP1.95
Rot. Bonds1

About [(3S)-3-hydroxypyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone

[(3S)-3-hydroxypyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone (PubChem CID 79543607) has the molecular formula C12H18F3NO2 and a molecular weight of 265.27 g/mol. Its IUPAC name is [(3S)-3-hydroxypyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone.

Molecular Properties

Compound Name[(3S)-3-hydroxypyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone
PubChem CID79543607
Molecular FormulaC12H18F3NO2
Molecular Weight265.27 g/mol
Exact Mass265.13
IUPAC Name[(3S)-3-hydroxypyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone
SMILESO=C(C1CCCC(C(F)(F)F)C1)N1CC[C@H](O)C1
InChIInChI=1S/C12H18F3NO2/c13-12(14,15)9-3-1-2-8(6-9)11(18)16-5-4-10(17)7-16/h8-10,17H,1-7H2/t8?,9?,10-/m0/s1
InChIKeyKITYLHBLVNUHOT-RTBKNWGFSA-N
XLogP1.95
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-Cyclohexyl-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone
CID 72002113
8-methyl-2-[(2S)-4,4,4-trifluoro-2-hydroxybutyl]-2-azaspiro[4.5]decane-1,3-dione
CID 129400075
[(4R)-2-tert-butyl-4-hydroxypyrrolidin-1-yl]-(4,4-difluorocyclohexyl)methanone
CID 67953159
[(4S)-2-tert-butyl-4-hydroxypyrrolidin-1-yl]-(4,4-difluorocyclohexyl)methanone
CID 67953212
(4,4-difluorocyclohexyl)-[(4R)-2-ethyl-4-hydroxypyrrolidin-1-yl]methanone
CID 67953777
(4,4-difluorocyclohexyl)-[(4S)-2-ethyl-4-hydroxypyrrolidin-1-yl]methanone
CID 67953869
(4,4-Difluorocyclohexyl)-(4-hydroxy-2-methylpyrrolidin-1-yl)methanone
CID 91524772
(4,4-difluorocyclohexyl)-[(4R)-4-hydroxy-2-methylpyrrolidin-1-yl]methanone
CID 117884710
(4,4-difluorocyclohexyl)-[(4S)-4-hydroxy-2-methylpyrrolidin-1-yl]methanone
CID 117884749
1-(3-Fluoro-4-hydroxypyrrolidin-1-yl)-2-methylnonan-1-one
CID 135200269
1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-methylnonan-1-one
CID 135280512
1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-methylnonan-1-one
CID 135280592

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-hydroxypyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone?
The IUPAC name of [(3S)-3-hydroxypyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone (CID 79543607) is [(3S)-3-hydroxypyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone.
What is the SMILES notation for [(3S)-3-hydroxypyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone?
The canonical SMILES for [(3S)-3-hydroxypyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone is O=C(C1CCCC(C(F)(F)F)C1)N1CC[C@H](O)C1.
What is the InChIKey of [(3S)-3-hydroxypyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone?
The InChIKey is KITYLHBLVNUHOT-RTBKNWGFSA-N. The full InChI is InChI=1S/C12H18F3NO2/c13-12(14,15)9-3-1-2-8(6-9)11(18)16-5-4-10(17)7-16/h8-10,17H,1-7H2/t8?,9?,10-/m0/s1.
What are the key properties of [(3S)-3-hydroxypyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone?
[(3S)-3-hydroxypyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone has a molecular weight of 265.27 g/mol, XLogP of 1.95, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-hydroxypyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone is sourced from PubChem (CID 79543607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).