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

C8H10F3NO — CID 67778609

IUPAC1,1,1-trifluoro-4-pyrrolidin-1-ylbut-3-en-2-one
SMILESO=C(C=CN1CCCC1)C(F)(F)F
InChIInChI=1S/C8H10F3NO/c9-8(10,11)7(13)3-6-12-4-1-2-5-12/h3,6H,1-2,4-5H2
InChIKeyMFCVYEGAXMGIOG-UHFFFAOYSA-N
MW193.17 g/mol
LogP1.73
Rot. Bonds2

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

1,1,1-trifluoro-4-pyrrolidin-1-ylbut-3-en-2-one (PubChem CID 67778609) has the molecular formula C8H10F3NO and a molecular weight of 193.17 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-pyrrolidin-1-ylbut-3-en-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-4-pyrrolidin-1-ylbut-3-en-2-one
PubChem CID67778609
Molecular FormulaC8H10F3NO
Molecular Weight193.17 g/mol
Exact Mass193.07
IUPAC Name1,1,1-trifluoro-4-pyrrolidin-1-ylbut-3-en-2-one
SMILESO=C(C=CN1CCCC1)C(F)(F)F
InChIInChI=1S/C8H10F3NO/c9-8(10,11)7(13)3-6-12-4-1-2-5-12/h3,6H,1-2,4-5H2
InChIKeyMFCVYEGAXMGIOG-UHFFFAOYSA-N
XLogP1.73
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.17
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,1,1-trifluoro-4-pyrrolidin-1-ylbut-3-en-2-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

4-Diethylamino-1,1,1-trifluorobut-3-en-2-one
CID 5702851
(3E)-1,1,1-Trifluoro-4-(1-pyrrolidinyl)-3-buten-2-one
CID 10965368
4-(Diethylamino)-1,1,1-trifluorobut-3-en-2-one
CID 2736882
1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidin-2-one
CID 135045670
1-(3,3,3-Trifluoropropyl)pyridin-4-one
CID 116622316
(E)-4-(3,3-difluoropyrrolidin-1-yl)but-3-en-2-one
CID 163269482
(E)-4-(3,3-difluoropyrrolidin-1-yl)but-3-en-2-one;ethane
CID 163269527
But-3-en-2-one;1-(3,3,3-trifluoropropyl)pyrrolidine
CID 177230707
But-3-en-2-one;ethane;1-(3,3,3-trifluoropropyl)pyrrolidine
CID 177231400
(E)-4-pyrrolidin-1-ylbut-3-en-2-one
CID 13082844
(3E,5E)-1,1,1-trifluoro-6-pyrrolidin-1-ylhexa-3,5-dien-2-one
CID 14743877
(E)-4-(diethylamino)-1,1-difluorobut-3-en-2-one
CID 23236648

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-pyrrolidin-1-ylbut-3-en-2-one?
The IUPAC name of 1,1,1-trifluoro-4-pyrrolidin-1-ylbut-3-en-2-one (CID 67778609) is 1,1,1-trifluoro-4-pyrrolidin-1-ylbut-3-en-2-one.
What is the SMILES notation for 1,1,1-trifluoro-4-pyrrolidin-1-ylbut-3-en-2-one?
The canonical SMILES for 1,1,1-trifluoro-4-pyrrolidin-1-ylbut-3-en-2-one is O=C(C=CN1CCCC1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-pyrrolidin-1-ylbut-3-en-2-one?
The InChIKey is MFCVYEGAXMGIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3NO/c9-8(10,11)7(13)3-6-12-4-1-2-5-12/h3,6H,1-2,4-5H2.
What are the key properties of 1,1,1-trifluoro-4-pyrrolidin-1-ylbut-3-en-2-one?
1,1,1-trifluoro-4-pyrrolidin-1-ylbut-3-en-2-one has a molecular weight of 193.17 g/mol, XLogP of 1.73, 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-ylbut-3-en-2-one is sourced from PubChem (CID 67778609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).