2-(trifluoromethyl)pent-1-en-3-one

C6H7F3O — CID 20802290

IUPAC2-(trifluoromethyl)pent-1-en-3-one
SMILESC=C(C(=O)CC)C(F)(F)F
InChIInChI=1S/C6H7F3O/c1-3-5(10)4(2)6(7,8)9/h2-3H2,1H3
InChIKeyXYEOEFGWMIMHKG-UHFFFAOYSA-N
MW152.11 g/mol
LogP2.08
Rot. Bonds2

About 2-(trifluoromethyl)pent-1-en-3-one

2-(trifluoromethyl)pent-1-en-3-one (PubChem CID 20802290) has the molecular formula C6H7F3O and a molecular weight of 152.11 g/mol. Its IUPAC name is 2-(trifluoromethyl)pent-1-en-3-one.

Molecular Properties

Compound Name2-(trifluoromethyl)pent-1-en-3-one
PubChem CID20802290
Molecular FormulaC6H7F3O
Molecular Weight152.11 g/mol
Exact Mass152.04
IUPAC Name2-(trifluoromethyl)pent-1-en-3-one
SMILESC=C(C(=O)CC)C(F)(F)F
InChIInChI=1S/C6H7F3O/c1-3-5(10)4(2)6(7,8)9/h2-3H2,1H3
InChIKeyXYEOEFGWMIMHKG-UHFFFAOYSA-N
XLogP2.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.11
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(trifluoromethyl)pent-1-en-3-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

2-Trifluoromethyl-1-buten-3-one
CID 13299819
1,1,1-Trifluoro-3-methylbut-3-en-2-one
CID 15366138
5,5-Difluoro-2-methylpent-1-en-3-one
CID 20610393
2-(Trifluoromethyl)hex-1-en-3-one
CID 20802289
4,5,5-Trifluoro-2-methylpent-1-en-3-one
CID 23469358
5,5,5-Trifluoro-2-methylpent-1-en-3-one
CID 54225292
2-(Trifluoromethyl)pent-1-ene-1,3-dione
CID 54272365
6,6,6-Trifluoro-3-methylidenehexan-2-one
CID 57529275
1,1,1-Trifluoro-4-methylpent-4-en-2-one
CID 79178673
6,6,6-Trifluoro-2-methylhex-1-en-3-one
CID 79954753
2,4-Bis(trifluoromethyl)penta-1,4-dien-3-one
CID 87182942
4,4,5-Trifluoro-2-methylpent-1-en-3-one
CID 88766815

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)pent-1-en-3-one?
The IUPAC name of 2-(trifluoromethyl)pent-1-en-3-one (CID 20802290) is 2-(trifluoromethyl)pent-1-en-3-one.
What is the SMILES notation for 2-(trifluoromethyl)pent-1-en-3-one?
The canonical SMILES for 2-(trifluoromethyl)pent-1-en-3-one is C=C(C(=O)CC)C(F)(F)F.
What is the InChIKey of 2-(trifluoromethyl)pent-1-en-3-one?
The InChIKey is XYEOEFGWMIMHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3O/c1-3-5(10)4(2)6(7,8)9/h2-3H2,1H3.
What are the key properties of 2-(trifluoromethyl)pent-1-en-3-one?
2-(trifluoromethyl)pent-1-en-3-one has a molecular weight of 152.11 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)pent-1-en-3-one is sourced from PubChem (CID 20802290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).