3,3,3-trifluoro-1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]propan-1-one

C13H20F3NO2 — CID 79546605

IUPAC3,3,3-trifluoro-1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]propan-1-one
SMILESO=C(CC(F)(F)F)N1CCCC1C1CCCCC1O
InChIInChI=1S/C13H20F3NO2/c14-13(15,16)8-12(19)17-7-3-5-10(17)9-4-1-2-6-11(9)18/h9-11,18H,1-8H2
InChIKeyDDXNWDSYIJLJHY-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.48
Rot. Bonds2

About 3,3,3-trifluoro-1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]propan-1-one

3,3,3-trifluoro-1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 79546605) has the molecular formula C13H20F3NO2 and a molecular weight of 279.30 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]propan-1-one
PubChem CID79546605
Molecular FormulaC13H20F3NO2
Molecular Weight279.30 g/mol
Exact Mass279.14
IUPAC Name3,3,3-trifluoro-1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]propan-1-one
SMILESO=C(CC(F)(F)F)N1CCCC1C1CCCCC1O
InChIInChI=1S/C13H20F3NO2/c14-13(15,16)8-12(19)17-7-3-5-10(17)9-4-1-2-6-11(9)18/h9-11,18H,1-8H2
InChIKeyDDXNWDSYIJLJHY-UHFFFAOYSA-N
XLogP2.48
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2R)-2-[(1R,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 129447529
4-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-2,2-dimethyl-4-oxobutanenitrile
CID 129491820
1-[2-(2-hydroxycyclohexyl)piperidin-1-yl]butan-1-one
CID 79553643
N-[2-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide
CID 129491191
3-ethoxy-1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]propan-1-one
CID 79546527
1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]octan-1-one
CID 79539770
2-hydroxy-1-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-2-methylpropan-1-one
CID 129449015
1-[(2R)-2-[(1S,2S)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-2-pyridin-4-ylethanone
CID 129480937
2-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 114339583
1-[2-(2-hydroxycyclopentyl)piperidin-1-yl]-3-methoxypropan-1-one
CID 79545002
2-ethoxy-1-[2-(2-hydroxycyclopentyl)pyrrolidin-1-yl]ethanone
CID 79544158
3,3,3-trifluoro-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 79029042

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]propan-1-one (CID 79546605) is 3,3,3-trifluoro-1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]propan-1-one is O=C(CC(F)(F)F)N1CCCC1C1CCCCC1O.
What is the InChIKey of 3,3,3-trifluoro-1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is DDXNWDSYIJLJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO2/c14-13(15,16)8-12(19)17-7-3-5-10(17)9-4-1-2-6-11(9)18/h9-11,18H,1-8H2.
What are the key properties of 3,3,3-trifluoro-1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]propan-1-one?
3,3,3-trifluoro-1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 279.30 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 79546605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).