3,3,3-trifluoro-1-(3-hydroxyazetidin-1-yl)-2-(trifluoromethyl)propan-1-one

C7H7F6NO2 — CID 103310173

IUPAC3,3,3-trifluoro-1-(3-hydroxyazetidin-1-yl)-2-(trifluoromethyl)propan-1-one
SMILESO=C(C(C(F)(F)F)C(F)(F)F)N1CC(O)C1
InChIInChI=1S/C7H7F6NO2/c8-6(9,10)4(7(11,12)13)5(16)14-1-3(15)2-14/h3-4,15H,1-2H2
InChIKeyYHXUQTCUADEYLX-UHFFFAOYSA-N
MW251.13 g/mol
LogP0.93
Rot. Bonds1

About 3,3,3-trifluoro-1-(3-hydroxyazetidin-1-yl)-2-(trifluoromethyl)propan-1-one

3,3,3-trifluoro-1-(3-hydroxyazetidin-1-yl)-2-(trifluoromethyl)propan-1-one (PubChem CID 103310173) has the molecular formula C7H7F6NO2 and a molecular weight of 251.13 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-(3-hydroxyazetidin-1-yl)-2-(trifluoromethyl)propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-(3-hydroxyazetidin-1-yl)-2-(trifluoromethyl)propan-1-one
PubChem CID103310173
Molecular FormulaC7H7F6NO2
Molecular Weight251.13 g/mol
Exact Mass251.04
IUPAC Name3,3,3-trifluoro-1-(3-hydroxyazetidin-1-yl)-2-(trifluoromethyl)propan-1-one
SMILESO=C(C(C(F)(F)F)C(F)(F)F)N1CC(O)C1
InChIInChI=1S/C7H7F6NO2/c8-6(9,10)4(7(11,12)13)5(16)14-1-3(15)2-14/h3-4,15H,1-2H2
InChIKeyYHXUQTCUADEYLX-UHFFFAOYSA-N
XLogP0.93
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.13
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-amino-4-methylpiperidin-1-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
CID 103310372
1-(3-ethyl-4-hydroxypiperidin-1-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
CID 103310265
1-(3-aminopiperidin-1-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
CID 103308956
1-(4-aminopiperidin-1-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
CID 103308950
1-[3-(2-chloroethyl)pyrrolidin-1-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
CID 103311097
3,3,3-trifluoro-1-[3-(2-hydroxyethyl)piperidin-1-yl]-2-(trifluoromethyl)propan-1-one
CID 103310164
methyl (3S)-1-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]piperidine-3-carboxylate
CID 103310501
1-(4-ethylpiperidin-1-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
CID 155470023
3,3,3-trifluoro-1-[3-(propylamino)piperidin-1-yl]-2-(trifluoromethyl)propan-1-one
CID 103308959
methyl 4-hydroxy-1-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]pyrrolidine-2-carboxylate
CID 103310506
2-chloro-1-(3-hydroxyazetidin-1-yl)butan-1-one
CID 121201266
(2S)-2-chloro-1-(3-hydroxyazetidin-1-yl)butan-1-one
CID 129495116

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-(3-hydroxyazetidin-1-yl)-2-(trifluoromethyl)propan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-(3-hydroxyazetidin-1-yl)-2-(trifluoromethyl)propan-1-one (CID 103310173) is 3,3,3-trifluoro-1-(3-hydroxyazetidin-1-yl)-2-(trifluoromethyl)propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-(3-hydroxyazetidin-1-yl)-2-(trifluoromethyl)propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-(3-hydroxyazetidin-1-yl)-2-(trifluoromethyl)propan-1-one is O=C(C(C(F)(F)F)C(F)(F)F)N1CC(O)C1.
What is the InChIKey of 3,3,3-trifluoro-1-(3-hydroxyazetidin-1-yl)-2-(trifluoromethyl)propan-1-one?
The InChIKey is YHXUQTCUADEYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F6NO2/c8-6(9,10)4(7(11,12)13)5(16)14-1-3(15)2-14/h3-4,15H,1-2H2.
What are the key properties of 3,3,3-trifluoro-1-(3-hydroxyazetidin-1-yl)-2-(trifluoromethyl)propan-1-one?
3,3,3-trifluoro-1-(3-hydroxyazetidin-1-yl)-2-(trifluoromethyl)propan-1-one has a molecular weight of 251.13 g/mol, XLogP of 0.93, 1 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-(3-hydroxyazetidin-1-yl)-2-(trifluoromethyl)propan-1-one is sourced from PubChem (CID 103310173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).