2,2,2-trifluoro-1-[3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]ethanone

C8H9F6NO — CID 155894161

IUPAC2,2,2-trifluoro-1-[3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]ethanone
SMILESO=C(N1CCC(CC(F)(F)F)C1)C(F)(F)F
InChIInChI=1S/C8H9F6NO/c9-7(10,11)3-5-1-2-15(4-5)6(16)8(12,13)14/h5H,1-4H2
InChIKeySCBFXYUOPLQJSR-UHFFFAOYSA-N
MW249.15 g/mol
LogP2.35
Rot. Bonds1

About 2,2,2-trifluoro-1-[3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]ethanone

2,2,2-trifluoro-1-[3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]ethanone (PubChem CID 155894161) has the molecular formula C8H9F6NO and a molecular weight of 249.15 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]ethanone
PubChem CID155894161
Molecular FormulaC8H9F6NO
Molecular Weight249.15 g/mol
Exact Mass249.06
IUPAC Name2,2,2-trifluoro-1-[3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]ethanone
SMILESO=C(N1CCC(CC(F)(F)F)C1)C(F)(F)F
InChIInChI=1S/C8H9F6NO/c9-7(10,11)3-5-1-2-15(4-5)6(16)8(12,13)14/h5H,1-4H2
InChIKeySCBFXYUOPLQJSR-UHFFFAOYSA-N
XLogP2.35
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.15
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,2,2-trifluoro-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 10330779
1-[4-(aminomethyl)piperidin-1-yl]-2,2,2-trifluoroethanone;hydrochloride
CID 54595642
1-[(3R)-3-(aminomethyl)piperidin-1-yl]-2,2,2-trifluoroethanone
CID 95013458
1-(3-ethylpiperidin-1-yl)-2,2,2-trifluoroethanone
CID 62490949
2-[(3S)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]acetic acid
CID 94539611
(3E)-4-[3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]buta-1,3-diene-1,1,4-triamine
CID 178030376
1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxamide
CID 103637569
2,2,2-trifluoro-1-[(3S)-3-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]ethanone
CID 90117452
tert-butyl 3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]azetidine-1-carboxylate
CID 171082396
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2,2,2-trifluoroethanone
CID 81482887
2,2,2-trifluoro-1-[(3R,4S)-4-fluoro-3-methylpiperidin-1-yl]ethanone
CID 134827923
2,2,3,3,3-pentafluoro-1-(3-propylpyrrolidin-1-yl)propan-1-one
CID 114038248

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]ethanone (CID 155894161) is 2,2,2-trifluoro-1-[3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]ethanone is O=C(N1CCC(CC(F)(F)F)C1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is SCBFXYUOPLQJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F6NO/c9-7(10,11)3-5-1-2-15(4-5)6(16)8(12,13)14/h5H,1-4H2.
What are the key properties of 2,2,2-trifluoro-1-[3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]ethanone?
2,2,2-trifluoro-1-[3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 249.15 g/mol, XLogP of 2.35, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 155894161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).