1,1,1-trifluoro-4-pyrrolidin-1-ylpent-3-en-2-one

C9H12F3NO — CID 78591676

IUPAC1,1,1-trifluoro-4-pyrrolidin-1-ylpent-3-en-2-one
SMILESCC(=CC(=O)C(F)(F)F)N1CCCC1
InChIInChI=1S/C9H12F3NO/c1-7(13-4-2-3-5-13)6-8(14)9(10,11)12/h6H,2-5H2,1H3
InChIKeyGKUNNPCSYHPRCT-UHFFFAOYSA-N
MW207.19 g/mol
LogP2.12
Rot. Bonds2

About 1,1,1-trifluoro-4-pyrrolidin-1-ylpent-3-en-2-one

1,1,1-trifluoro-4-pyrrolidin-1-ylpent-3-en-2-one (PubChem CID 78591676) has the molecular formula C9H12F3NO and a molecular weight of 207.19 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-pyrrolidin-1-ylpent-3-en-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-4-pyrrolidin-1-ylpent-3-en-2-one
PubChem CID78591676
Molecular FormulaC9H12F3NO
Molecular Weight207.19 g/mol
Exact Mass207.09
IUPAC Name1,1,1-trifluoro-4-pyrrolidin-1-ylpent-3-en-2-one
SMILESCC(=CC(=O)C(F)(F)F)N1CCCC1
InChIInChI=1S/C9H12F3NO/c1-7(13-4-2-3-5-13)6-8(14)9(10,11)12/h6H,2-5H2,1H3
InChIKeyGKUNNPCSYHPRCT-UHFFFAOYSA-N
XLogP2.12
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-tetrahydro-1H-pyrrol-1-ylpent-3-en-2-one
CID 5704522
(e)-4-(Butylmethylamino)-1,1,1-trifluoro-3-penten-2-one
CID 129706853
(e)-4-Dibutylamino-1,1,1-trifluoro-3-penten-2-one
CID 129706979
3-Penten-2-one,4-(1-pyrrolidinyl)-
CID 264801
(3E)-4-(1-pyrrolidinyl)-3-penten-2-one
CID 5380557
(1E)-1-(1-Methylpyrrolidin-2-ylidene)propan-2-one
CID 12758234
(E)-1,1,1-trifluoro-4-[propyl(prop-2-ynyl)amino]hex-3-en-2-one
CID 71560827
(e)-1,1,1-Trifluoro-4-[propyl(2-propynyl)amino]-3-penten-2-one
CID 129767339
(E)-1,1,1-trifluoro-4-[propyl(prop-2-ynyl)amino]hept-3-en-2-one
CID 135074276
(3E)-4-(1-pyrrolidinyl)-3-hexen-2-one
CID 24977385
6-methyl-5-(trifluoromethyl)-2,3-dihydro-1H-indolizin-7-one
CID 59284024
2-(Difluoromethyl)-1,6-dimethylpyridin-4-one
CID 151980190

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-pyrrolidin-1-ylpent-3-en-2-one?
The IUPAC name of 1,1,1-trifluoro-4-pyrrolidin-1-ylpent-3-en-2-one (CID 78591676) is 1,1,1-trifluoro-4-pyrrolidin-1-ylpent-3-en-2-one.
What is the SMILES notation for 1,1,1-trifluoro-4-pyrrolidin-1-ylpent-3-en-2-one?
The canonical SMILES for 1,1,1-trifluoro-4-pyrrolidin-1-ylpent-3-en-2-one is CC(=CC(=O)C(F)(F)F)N1CCCC1.
What is the InChIKey of 1,1,1-trifluoro-4-pyrrolidin-1-ylpent-3-en-2-one?
The InChIKey is GKUNNPCSYHPRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO/c1-7(13-4-2-3-5-13)6-8(14)9(10,11)12/h6H,2-5H2,1H3.
What are the key properties of 1,1,1-trifluoro-4-pyrrolidin-1-ylpent-3-en-2-one?
1,1,1-trifluoro-4-pyrrolidin-1-ylpent-3-en-2-one has a molecular weight of 207.19 g/mol, XLogP of 2.12, 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-4-pyrrolidin-1-ylpent-3-en-2-one is sourced from PubChem (CID 78591676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).