4,4,4-trifluoro-1-[(2R)-2-[(1R,2S)-2-hydroxycyclohexyl]pyrrolidin-1-yl]butan-1-one

C14H22F3NO2 — CID 129412583

IUPAC4,4,4-trifluoro-1-[(2R)-2-[(1R,2S)-2-hydroxycyclohexyl]pyrrolidin-1-yl]butan-1-one
SMILESO=C(CCC(F)(F)F)N1CCC[C@@H]1[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C14H22F3NO2/c15-14(16,17)8-7-13(20)18-9-3-5-11(18)10-4-1-2-6-12(10)19/h10-12,19H,1-9H2/t10-,11-,12+/m1/s1
InChIKeyHDCWAIPALFHOGV-UTUOFQBUSA-N
MW293.33 g/mol
LogP2.87
Rot. Bonds3

About 4,4,4-trifluoro-1-[(2R)-2-[(1R,2S)-2-hydroxycyclohexyl]pyrrolidin-1-yl]butan-1-one

4,4,4-trifluoro-1-[(2R)-2-[(1R,2S)-2-hydroxycyclohexyl]pyrrolidin-1-yl]butan-1-one (PubChem CID 129412583) has the molecular formula C14H22F3NO2 and a molecular weight of 293.33 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[(2R)-2-[(1R,2S)-2-hydroxycyclohexyl]pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[(2R)-2-[(1R,2S)-2-hydroxycyclohexyl]pyrrolidin-1-yl]butan-1-one
PubChem CID129412583
Molecular FormulaC14H22F3NO2
Molecular Weight293.33 g/mol
Exact Mass293.16
IUPAC Name4,4,4-trifluoro-1-[(2R)-2-[(1R,2S)-2-hydroxycyclohexyl]pyrrolidin-1-yl]butan-1-one
SMILESO=C(CCC(F)(F)F)N1CCC[C@@H]1[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C14H22F3NO2/c15-14(16,17)8-7-13(20)18-9-3-5-11(18)10-4-1-2-6-12(10)19/h10-12,19H,1-9H2/t10-,11-,12+/m1/s1
InChIKeyHDCWAIPALFHOGV-UTUOFQBUSA-N
XLogP2.87
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(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-(3,3,8,8-Tetrafluoro-4-hydroxy-1-azaspiro[4.5]decan-1-yl)butane-1,2-dione
CID 176042439
4,4,4-Trifluoro-1-[2-(2-hydroxycyclohexyl)piperidin-1-yl]butan-1-one
CID 79536546
3,3,3-Trifluoro-1-[2-(2-hydroxycyclopentyl)pyrrolidin-1-yl]propan-1-one
CID 79544000
4,4,4-Trifluoro-1-[2-(2-hydroxycyclopentyl)pyrrolidin-1-yl]butan-1-one
CID 79544002
4,4,4-Trifluoro-1-[2-(2-hydroxycyclopentyl)piperidin-1-yl]butan-1-one
CID 79544851
3,3,3-Trifluoro-1-[2-(2-hydroxycyclopentyl)piperidin-1-yl]propan-1-one
CID 79545071
3,3,3-Trifluoro-1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]propan-1-one
CID 79546605

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[(2R)-2-[(1R,2S)-2-hydroxycyclohexyl]pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-[(2R)-2-[(1R,2S)-2-hydroxycyclohexyl]pyrrolidin-1-yl]butan-1-one (CID 129412583) is 4,4,4-trifluoro-1-[(2R)-2-[(1R,2S)-2-hydroxycyclohexyl]pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[(2R)-2-[(1R,2S)-2-hydroxycyclohexyl]pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-[(2R)-2-[(1R,2S)-2-hydroxycyclohexyl]pyrrolidin-1-yl]butan-1-one is O=C(CCC(F)(F)F)N1CCC[C@@H]1[C@H]1CCCC[C@@H]1O.
What is the InChIKey of 4,4,4-trifluoro-1-[(2R)-2-[(1R,2S)-2-hydroxycyclohexyl]pyrrolidin-1-yl]butan-1-one?
The InChIKey is HDCWAIPALFHOGV-UTUOFQBUSA-N. The full InChI is InChI=1S/C14H22F3NO2/c15-14(16,17)8-7-13(20)18-9-3-5-11(18)10-4-1-2-6-12(10)19/h10-12,19H,1-9H2/t10-,11-,12+/m1/s1.
What are the key properties of 4,4,4-trifluoro-1-[(2R)-2-[(1R,2S)-2-hydroxycyclohexyl]pyrrolidin-1-yl]butan-1-one?
4,4,4-trifluoro-1-[(2R)-2-[(1R,2S)-2-hydroxycyclohexyl]pyrrolidin-1-yl]butan-1-one has a molecular weight of 293.33 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[(2R)-2-[(1R,2S)-2-hydroxycyclohexyl]pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 129412583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).