4,4,4-trifluoro-1-(4-methylpyrrolidin-3-yl)butan-1-one

C9H14F3NO — CID 116572672

IUPAC4,4,4-trifluoro-1-(4-methylpyrrolidin-3-yl)butan-1-one
SMILESCC1CNCC1C(=O)CCC(F)(F)F
InChIInChI=1S/C9H14F3NO/c1-6-4-13-5-7(6)8(14)2-3-9(10,11)12/h6-7,13H,2-5H2,1H3
InChIKeyXZUIIEVKSQBLOH-UHFFFAOYSA-N
MW209.21 g/mol
LogP1.75
Rot. Bonds3

About 4,4,4-trifluoro-1-(4-methylpyrrolidin-3-yl)butan-1-one

4,4,4-trifluoro-1-(4-methylpyrrolidin-3-yl)butan-1-one (PubChem CID 116572672) has the molecular formula C9H14F3NO and a molecular weight of 209.21 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(4-methylpyrrolidin-3-yl)butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(4-methylpyrrolidin-3-yl)butan-1-one
PubChem CID116572672
Molecular FormulaC9H14F3NO
Molecular Weight209.21 g/mol
Exact Mass209.10
IUPAC Name4,4,4-trifluoro-1-(4-methylpyrrolidin-3-yl)butan-1-one
SMILESCC1CNCC1C(=O)CCC(F)(F)F
InChIInChI=1S/C9H14F3NO/c1-6-4-13-5-7(6)8(14)2-3-9(10,11)12/h6-7,13H,2-5H2,1H3
InChIKeyXZUIIEVKSQBLOH-UHFFFAOYSA-N
XLogP1.75
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.21
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(4-methylpyrrolidin-3-yl)butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-(4-methylpyrrolidin-3-yl)butan-1-one (CID 116572672) is 4,4,4-trifluoro-1-(4-methylpyrrolidin-3-yl)butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-(4-methylpyrrolidin-3-yl)butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-(4-methylpyrrolidin-3-yl)butan-1-one is CC1CNCC1C(=O)CCC(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-1-(4-methylpyrrolidin-3-yl)butan-1-one?
The InChIKey is XZUIIEVKSQBLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO/c1-6-4-13-5-7(6)8(14)2-3-9(10,11)12/h6-7,13H,2-5H2,1H3.
What are the key properties of 4,4,4-trifluoro-1-(4-methylpyrrolidin-3-yl)butan-1-one?
4,4,4-trifluoro-1-(4-methylpyrrolidin-3-yl)butan-1-one has a molecular weight of 209.21 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(4-methylpyrrolidin-3-yl)butan-1-one is sourced from PubChem (CID 116572672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).