1-(2-but-1-enylpyrrolidin-1-yl)-2,2,2-trifluoroethanone

C10H14F3NO — CID 57358326

IUPAC1-(2-but-1-enylpyrrolidin-1-yl)-2,2,2-trifluoroethanone
SMILESCCC=CC1CCCN1C(=O)C(F)(F)F
InChIInChI=1S/C10H14F3NO/c1-2-3-5-8-6-4-7-14(8)9(15)10(11,12)13/h3,5,8H,2,4,6-7H2,1H3
InChIKeySOIOOSPYJUDYBW-UHFFFAOYSA-N
MW221.22 g/mol
LogP2.51
Rot. Bonds2

About 1-(2-but-1-enylpyrrolidin-1-yl)-2,2,2-trifluoroethanone

1-(2-but-1-enylpyrrolidin-1-yl)-2,2,2-trifluoroethanone (PubChem CID 57358326) has the molecular formula C10H14F3NO and a molecular weight of 221.22 g/mol. Its IUPAC name is 1-(2-but-1-enylpyrrolidin-1-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(2-but-1-enylpyrrolidin-1-yl)-2,2,2-trifluoroethanone
PubChem CID57358326
Molecular FormulaC10H14F3NO
Molecular Weight221.22 g/mol
Exact Mass221.10
IUPAC Name1-(2-but-1-enylpyrrolidin-1-yl)-2,2,2-trifluoroethanone
SMILESCCC=CC1CCCN1C(=O)C(F)(F)F
InChIInChI=1S/C10H14F3NO/c1-2-3-5-8-6-4-7-14(8)9(15)10(11,12)13/h3,5,8H,2,4,6-7H2,1H3
InChIKeySOIOOSPYJUDYBW-UHFFFAOYSA-N
XLogP2.51
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(2,2-dimethylbutanoyl)pyrrolidine-2-carbaldehyde
CID 88907637
tert-butyl (2S)-2-[(E)-pent-1-enyl]pyrrolidine-1-carboxylate
CID 162399038
2,2,2-trifluoro-1-(3-fluoro-2-methylpiperidin-1-yl)ethanone
CID 134827886
(2R)-2-(3-hydroxyprop-1-enyl)pyrrolidine-1-carboxylic acid
CID 69317593
(2R,3S)-2-methyl-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylic acid
CID 175654063
2-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]acetic acid
CID 61372651
(2S)-2-(7,7,8,8,8-pentafluorooct-1-enyl)pyrrolidine-1-carboxylic acid
CID 173379492
1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylic acid;hydrochloride
CID 87975279
1-(2-butylpiperidin-1-yl)-2,2,2-trifluoroethanone
CID 162620815
1-(3-ethylpiperidin-1-yl)-2,2,2-trifluoroethanone
CID 62490949
2-methyl-1-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]propan-1-one
CID 22953695
1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide;dihydrochloride
CID 142656009

Frequently Asked Questions

What is the IUPAC name of 1-(2-but-1-enylpyrrolidin-1-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(2-but-1-enylpyrrolidin-1-yl)-2,2,2-trifluoroethanone (CID 57358326) is 1-(2-but-1-enylpyrrolidin-1-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(2-but-1-enylpyrrolidin-1-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(2-but-1-enylpyrrolidin-1-yl)-2,2,2-trifluoroethanone is CCC=CC1CCCN1C(=O)C(F)(F)F.
What is the InChIKey of 1-(2-but-1-enylpyrrolidin-1-yl)-2,2,2-trifluoroethanone?
The InChIKey is SOIOOSPYJUDYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO/c1-2-3-5-8-6-4-7-14(8)9(15)10(11,12)13/h3,5,8H,2,4,6-7H2,1H3.
What are the key properties of 1-(2-but-1-enylpyrrolidin-1-yl)-2,2,2-trifluoroethanone?
1-(2-but-1-enylpyrrolidin-1-yl)-2,2,2-trifluoroethanone has a molecular weight of 221.22 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-but-1-enylpyrrolidin-1-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 57358326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).