[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone

C12H18F3NO3 — CID 103857587

IUPAC[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone
SMILESO=C(C1CCCCC1C(F)(F)F)N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C12H18F3NO3/c13-12(14,15)8-4-2-1-3-7(8)11(19)16-5-9(17)10(18)6-16/h7-10,17-18H,1-6H2/t7?,8?,9-,10+
InChIKeyXZOHFPVLPUAKRN-OXYCZDQYSA-N
MW281.27 g/mol
LogP0.92
Rot. Bonds1

About [(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone

[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone (PubChem CID 103857587) has the molecular formula C12H18F3NO3 and a molecular weight of 281.27 g/mol. Its IUPAC name is [(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone.

Molecular Properties

Compound Name[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone
PubChem CID103857587
Molecular FormulaC12H18F3NO3
Molecular Weight281.27 g/mol
Exact Mass281.12
IUPAC Name[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone
SMILESO=C(C1CCCCC1C(F)(F)F)N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C12H18F3NO3/c13-12(14,15)8-4-2-1-3-7(8)11(19)16-5-9(17)10(18)6-16/h7-10,17-18H,1-6H2/t7?,8?,9-,10+
InChIKeyXZOHFPVLPUAKRN-OXYCZDQYSA-N
XLogP0.92
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

azepan-1-yl-[2-(trifluoromethyl)cyclohexyl]methanone
CID 115583695
piperazin-1-yl-[2-(trifluoromethyl)cyclohexyl]methanone;hydrochloride
CID 119402656
1-[(1R,2R)-2-(trifluoromethyl)cyclohexanecarbonyl]piperidine-4-carboxylic acid
CID 97323784
1-[2-(trifluoromethyl)cyclohexanecarbonyl]piperidin-4-one
CID 113343194
[4-(2-hydroxycyclopentyl)piperazin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone
CID 71932492
[3-(2-bromoethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone
CID 114801501
1,4-diazepan-1-yl-[2-(trifluoromethyl)cyclohexyl]methanone;hydrochloride
CID 119417244
[2-(chloromethyl)morpholin-4-yl]-[2-(trifluoromethyl)cyclohexyl]methanone
CID 104622755
cis-(1R,2S)-2-(trifluoromethyl)cyclohexane-1-carbonyl fluoride
CID 45081770
1-[1-[(1S,2S)-2-(trifluoromethyl)cyclohexanecarbonyl]piperidin-4-yl]imidazolidin-2-one
CID 94628072
1-pyrrolidin-1-yl-2-[1-[2-(trifluoromethyl)cyclohexanecarbonyl]piperidin-4-yl]ethanone
CID 71893538
2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 4206055

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone?
The IUPAC name of [(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone (CID 103857587) is [(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone.
What is the SMILES notation for [(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone?
The canonical SMILES for [(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone is O=C(C1CCCCC1C(F)(F)F)N1C[C@@H](O)[C@@H](O)C1.
What is the InChIKey of [(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone?
The InChIKey is XZOHFPVLPUAKRN-OXYCZDQYSA-N. The full InChI is InChI=1S/C12H18F3NO3/c13-12(14,15)8-4-2-1-3-7(8)11(19)16-5-9(17)10(18)6-16/h7-10,17-18H,1-6H2/t7?,8?,9-,10+.
What are the key properties of [(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone?
[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone has a molecular weight of 281.27 g/mol, XLogP of 0.92, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone is sourced from PubChem (CID 103857587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).