1,1,1-trifluoro-3-(1-methylpyrrolidin-3-yl)propan-2-one

C8H12F3NO — CID 58049271

IUPAC1,1,1-trifluoro-3-(1-methylpyrrolidin-3-yl)propan-2-one
SMILESCN1CCC(CC(=O)C(F)(F)F)C1
InChIInChI=1S/C8H12F3NO/c1-12-3-2-6(5-12)4-7(13)8(9,10)11/h6H,2-5H2,1H3
InChIKeyGDYAUCCFFJMJSG-UHFFFAOYSA-N
MW195.18 g/mol
LogP1.46
Rot. Bonds2

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

1,1,1-trifluoro-3-(1-methylpyrrolidin-3-yl)propan-2-one (PubChem CID 58049271) has the molecular formula C8H12F3NO and a molecular weight of 195.18 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-(1-methylpyrrolidin-3-yl)propan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-3-(1-methylpyrrolidin-3-yl)propan-2-one
PubChem CID58049271
Molecular FormulaC8H12F3NO
Molecular Weight195.18 g/mol
Exact Mass195.09
IUPAC Name1,1,1-trifluoro-3-(1-methylpyrrolidin-3-yl)propan-2-one
SMILESCN1CCC(CC(=O)C(F)(F)F)C1
InChIInChI=1S/C8H12F3NO/c1-12-3-2-6(5-12)4-7(13)8(9,10)11/h6H,2-5H2,1H3
InChIKeyGDYAUCCFFJMJSG-UHFFFAOYSA-N
XLogP1.46
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 ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-(1-methylpyrrolidin-3-yl)propan-2-one?
The IUPAC name of 1,1,1-trifluoro-3-(1-methylpyrrolidin-3-yl)propan-2-one (CID 58049271) is 1,1,1-trifluoro-3-(1-methylpyrrolidin-3-yl)propan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-3-(1-methylpyrrolidin-3-yl)propan-2-one?
The canonical SMILES for 1,1,1-trifluoro-3-(1-methylpyrrolidin-3-yl)propan-2-one is CN1CCC(CC(=O)C(F)(F)F)C1.
What is the InChIKey of 1,1,1-trifluoro-3-(1-methylpyrrolidin-3-yl)propan-2-one?
The InChIKey is GDYAUCCFFJMJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO/c1-12-3-2-6(5-12)4-7(13)8(9,10)11/h6H,2-5H2,1H3.
What are the key properties of 1,1,1-trifluoro-3-(1-methylpyrrolidin-3-yl)propan-2-one?
1,1,1-trifluoro-3-(1-methylpyrrolidin-3-yl)propan-2-one has a molecular weight of 195.18 g/mol, XLogP of 1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-(1-methylpyrrolidin-3-yl)propan-2-one is sourced from PubChem (CID 58049271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).