1-(1,1,1-trifluorobutan-2-yl)pyrrolidin-3-one

C8H12F3NO — CID 174436447

IUPAC1-(1,1,1-trifluorobutan-2-yl)pyrrolidin-3-one
SMILESCCC(N1CCC(=O)C1)C(F)(F)F
InChIInChI=1S/C8H12F3NO/c1-2-7(8(9,10)11)12-4-3-6(13)5-12/h7H,2-5H2,1H3
InChIKeyQGXLKTZKMXPNFX-UHFFFAOYSA-N
MW195.18 g/mol
LogP1.60
Rot. Bonds2

About 1-(1,1,1-trifluorobutan-2-yl)pyrrolidin-3-one

1-(1,1,1-trifluorobutan-2-yl)pyrrolidin-3-one (PubChem CID 174436447) has the molecular formula C8H12F3NO and a molecular weight of 195.18 g/mol. Its IUPAC name is 1-(1,1,1-trifluorobutan-2-yl)pyrrolidin-3-one.

Molecular Properties

Compound Name1-(1,1,1-trifluorobutan-2-yl)pyrrolidin-3-one
PubChem CID174436447
Molecular FormulaC8H12F3NO
Molecular Weight195.18 g/mol
Exact Mass195.09
IUPAC Name1-(1,1,1-trifluorobutan-2-yl)pyrrolidin-3-one
SMILESCCC(N1CCC(=O)C1)C(F)(F)F
InChIInChI=1S/C8H12F3NO/c1-2-7(8(9,10)11)12-4-3-6(13)5-12/h7H,2-5H2,1H3
InChIKeyQGXLKTZKMXPNFX-UHFFFAOYSA-N
XLogP1.60
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.18
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1,1-trifluorobutan-2-yl)pyrrolidin-3-one?
The IUPAC name of 1-(1,1,1-trifluorobutan-2-yl)pyrrolidin-3-one (CID 174436447) is 1-(1,1,1-trifluorobutan-2-yl)pyrrolidin-3-one.
What is the SMILES notation for 1-(1,1,1-trifluorobutan-2-yl)pyrrolidin-3-one?
The canonical SMILES for 1-(1,1,1-trifluorobutan-2-yl)pyrrolidin-3-one is CCC(N1CCC(=O)C1)C(F)(F)F.
What is the InChIKey of 1-(1,1,1-trifluorobutan-2-yl)pyrrolidin-3-one?
The InChIKey is QGXLKTZKMXPNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO/c1-2-7(8(9,10)11)12-4-3-6(13)5-12/h7H,2-5H2,1H3.
What are the key properties of 1-(1,1,1-trifluorobutan-2-yl)pyrrolidin-3-one?
1-(1,1,1-trifluorobutan-2-yl)pyrrolidin-3-one has a molecular weight of 195.18 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,1-trifluorobutan-2-yl)pyrrolidin-3-one is sourced from PubChem (CID 174436447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).