4-(2,4,6-trifluorophenyl)but-3-en-2-one

C10H7F3O — CID 172817881

IUPAC4-(2,4,6-trifluorophenyl)but-3-en-2-one
SMILESCC(=O)C=Cc1c(F)cc(F)cc1F
InChIInChI=1S/C10H7F3O/c1-6(14)2-3-8-9(12)4-7(11)5-10(8)13/h2-5H,1H3
InChIKeyTUXFOTFJDGBPKY-UHFFFAOYSA-N
MW200.16 g/mol
LogP2.71
Rot. Bonds2

About 4-(2,4,6-trifluorophenyl)but-3-en-2-one

4-(2,4,6-trifluorophenyl)but-3-en-2-one (PubChem CID 172817881) has the molecular formula C10H7F3O and a molecular weight of 200.16 g/mol. Its IUPAC name is 4-(2,4,6-trifluorophenyl)but-3-en-2-one.

Molecular Properties

Compound Name4-(2,4,6-trifluorophenyl)but-3-en-2-one
PubChem CID172817881
Molecular FormulaC10H7F3O
Molecular Weight200.16 g/mol
Exact Mass200.04
IUPAC Name4-(2,4,6-trifluorophenyl)but-3-en-2-one
SMILESCC(=O)C=Cc1c(F)cc(F)cc1F
InChIInChI=1S/C10H7F3O/c1-6(14)2-3-8-9(12)4-7(11)5-10(8)13/h2-5H,1H3
InChIKeyTUXFOTFJDGBPKY-UHFFFAOYSA-N
XLogP2.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.16
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(2,6-difluorophenyl)but-3-en-2-one
CID 18371119
methyl (E)-3-(2,4,6-trifluorophenyl)prop-2-enoate
CID 102052525
3-(2,4-difluoro-6-hydroxyphenyl)prop-2-enoic acid
CID 53441822
(E)-3-(2,4-difluoro-6-hydroxyphenyl)prop-2-enoic acid
CID 119000976
ethane;(E)-4-(2-fluoro-6-hydroxyphenyl)but-3-en-2-one
CID 142406903
4-(3-chloro-2,6-difluorophenyl)but-3-en-2-one
CID 123503283
4-(2,4,6-trifluorophenyl)but-3-enoic acid
CID 170483376
4-(4-chloro-2-fluorophenyl)but-3-en-2-one
CID 67127595
(E)-4-(2,4,6-trichlorophenyl)but-3-en-2-one
CID 67086478
3-(2,6-difluoro-4-hydroxyphenyl)prop-2-enoic acid
CID 169460440
(E)-3-(2,6-difluoro-4-methoxyphenyl)prop-2-enoic acid
CID 23143267
(2E,4E)-5-(2,4,6-trifluorophenyl)penta-2,4-dien-1-ol
CID 151382014

Frequently Asked Questions

What is the IUPAC name of 4-(2,4,6-trifluorophenyl)but-3-en-2-one?
The IUPAC name of 4-(2,4,6-trifluorophenyl)but-3-en-2-one (CID 172817881) is 4-(2,4,6-trifluorophenyl)but-3-en-2-one.
What is the SMILES notation for 4-(2,4,6-trifluorophenyl)but-3-en-2-one?
The canonical SMILES for 4-(2,4,6-trifluorophenyl)but-3-en-2-one is CC(=O)C=Cc1c(F)cc(F)cc1F.
What is the InChIKey of 4-(2,4,6-trifluorophenyl)but-3-en-2-one?
The InChIKey is TUXFOTFJDGBPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3O/c1-6(14)2-3-8-9(12)4-7(11)5-10(8)13/h2-5H,1H3.
What are the key properties of 4-(2,4,6-trifluorophenyl)but-3-en-2-one?
4-(2,4,6-trifluorophenyl)but-3-en-2-one has a molecular weight of 200.16 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4,6-trifluorophenyl)but-3-en-2-one is sourced from PubChem (CID 172817881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).