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

C9H14F3NO — CID 116570113

IUPAC4,4,4-trifluoro-1-(3-methylpyrrolidin-3-yl)butan-1-one
SMILESCC1(C(=O)CCC(F)(F)F)CCNC1
InChIInChI=1S/C9H14F3NO/c1-8(4-5-13-6-8)7(14)2-3-9(10,11)12/h13H,2-6H2,1H3
InChIKeyVBGNJPLNRWRDBA-UHFFFAOYSA-N
MW209.21 g/mol
LogP1.90
Rot. Bonds3

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

4,4,4-trifluoro-1-(3-methylpyrrolidin-3-yl)butan-1-one (PubChem CID 116570113) has the molecular formula C9H14F3NO and a molecular weight of 209.21 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(3-methylpyrrolidin-3-yl)butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(3-methylpyrrolidin-3-yl)butan-1-one
PubChem CID116570113
Molecular FormulaC9H14F3NO
Molecular Weight209.21 g/mol
Exact Mass209.10
IUPAC Name4,4,4-trifluoro-1-(3-methylpyrrolidin-3-yl)butan-1-one
SMILESCC1(C(=O)CCC(F)(F)F)CCNC1
InChIInChI=1S/C9H14F3NO/c1-8(4-5-13-6-8)7(14)2-3-9(10,11)12/h13H,2-6H2,1H3
InChIKeyVBGNJPLNRWRDBA-UHFFFAOYSA-N
XLogP1.90
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 ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(Trifluoromethyl)piperidin-4-yl]propan-1-one
CID 146551401
1-(3-Fluoropyrrolidin-3-yl)-2-methylpropan-1-one
CID 149226784
1,1-Difluoro-1-pyrrolidin-3-ylpropan-2-one
CID 105432003
3,3-Difluoro-4-pyrrolidin-3-ylbutan-2-one
CID 105436771
4,4,4-Trifluoro-1-(3-propan-2-ylpyrrolidin-3-yl)butan-1-one
CID 106982094
5,5,5-Trifluoro-1-(3-propan-2-ylpyrrolidin-3-yl)pentan-1-one
CID 106982199
2-Methyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]pentan-1-one
CID 107890030
5,5-Dimethyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]hex-3-yn-1-one
CID 114190501
3,5-Dimethyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]hexan-1-one
CID 114201585
5,5-Dimethyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]hexan-1-one
CID 114210732
2-(3,3-Difluorocyclohexyl)-1-(3-propylpyrrolidin-3-yl)ethanone
CID 114225558
4,4,4-Trifluoro-1-(4-methylpiperidin-4-yl)butan-1-one
CID 116567708

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(3-methylpyrrolidin-3-yl)butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-(3-methylpyrrolidin-3-yl)butan-1-one (CID 116570113) is 4,4,4-trifluoro-1-(3-methylpyrrolidin-3-yl)butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-(3-methylpyrrolidin-3-yl)butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-(3-methylpyrrolidin-3-yl)butan-1-one is CC1(C(=O)CCC(F)(F)F)CCNC1.
What is the InChIKey of 4,4,4-trifluoro-1-(3-methylpyrrolidin-3-yl)butan-1-one?
The InChIKey is VBGNJPLNRWRDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO/c1-8(4-5-13-6-8)7(14)2-3-9(10,11)12/h13H,2-6H2,1H3.
What are the key properties of 4,4,4-trifluoro-1-(3-methylpyrrolidin-3-yl)butan-1-one?
4,4,4-trifluoro-1-(3-methylpyrrolidin-3-yl)butan-1-one has a molecular weight of 209.21 g/mol, XLogP of 1.90, 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-(3-methylpyrrolidin-3-yl)butan-1-one is sourced from PubChem (CID 116570113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).