1-(4-acetylphenyl)-3-[4-(1,2,2-trifluoroethenoxy)phenyl]prop-2-en-1-one

C19H13F3O3 — CID 57234047

IUPAC1-(4-acetylphenyl)-3-[4-(1,2,2-trifluoroethenoxy)phenyl]prop-2-en-1-one
SMILESCC(=O)c1ccc(C(=O)C=Cc2ccc(OC(F)=C(F)F)cc2)cc1
InChIInChI=1S/C19H13F3O3/c1-12(23)14-5-7-15(8-6-14)17(24)11-4-13-2-9-16(10-3-13)25-19(22)18(20)21/h2-11H,1H3
InChIKeyAQXBXGATKKXJPO-UHFFFAOYSA-N
MW346.30 g/mol
LogP5.20
Rot. Bonds6

About 1-(4-acetylphenyl)-3-[4-(1,2,2-trifluoroethenoxy)phenyl]prop-2-en-1-one

1-(4-acetylphenyl)-3-[4-(1,2,2-trifluoroethenoxy)phenyl]prop-2-en-1-one (PubChem CID 57234047) has the molecular formula C19H13F3O3 and a molecular weight of 346.30 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-3-[4-(1,2,2-trifluoroethenoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-acetylphenyl)-3-[4-(1,2,2-trifluoroethenoxy)phenyl]prop-2-en-1-one
PubChem CID57234047
Molecular FormulaC19H13F3O3
Molecular Weight346.30 g/mol
Exact Mass346.08
IUPAC Name1-(4-acetylphenyl)-3-[4-(1,2,2-trifluoroethenoxy)phenyl]prop-2-en-1-one
SMILESCC(=O)c1ccc(C(=O)C=Cc2ccc(OC(F)=C(F)F)cc2)cc1
InChIInChI=1S/C19H13F3O3/c1-12(23)14-5-7-15(8-6-14)17(24)11-4-13-2-9-16(10-3-13)25-19(22)18(20)21/h2-11H,1H3
InChIKeyAQXBXGATKKXJPO-UHFFFAOYSA-N
XLogP5.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.30
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-aminophenyl)-3-[4-(1,2,2-trifluoroethenoxy)phenyl]prop-2-en-1-one
CID 57066483
4-[3-oxo-5-[4-(1,2,2-trifluoroethenoxy)phenyl]penta-1,4-dienyl]benzoic acid
CID 54190482
(4-acetylphenyl) 3-(4-fluorophenyl)prop-2-enoate
CID 917641
1-(4-methoxyphenyl)-5-[4-(1,2,2-trifluoroethenoxy)phenyl]penta-1,4-dien-3-one
CID 54520299
[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] acetate
CID 139234412
[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] acetate
CID 139234416
[4-[3-(4-methylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate
CID 5088278
(4-acetylphenyl) 3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 4813382
1-(4-acetylphenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
CID 54081222
3-(4-acetylphenyl)-1-(1-hydroxypyridin-1-ium-4-yl)prop-2-en-1-one
CID 126959225
4-[3-(4-methoxyphenyl)prop-2-enoyl]benzaldehyde
CID 150176729
1,3-diphenylprop-2-en-1-one;1-phenylethanone
CID 174503115

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)-3-[4-(1,2,2-trifluoroethenoxy)phenyl]prop-2-en-1-one?
The IUPAC name of 1-(4-acetylphenyl)-3-[4-(1,2,2-trifluoroethenoxy)phenyl]prop-2-en-1-one (CID 57234047) is 1-(4-acetylphenyl)-3-[4-(1,2,2-trifluoroethenoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for 1-(4-acetylphenyl)-3-[4-(1,2,2-trifluoroethenoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for 1-(4-acetylphenyl)-3-[4-(1,2,2-trifluoroethenoxy)phenyl]prop-2-en-1-one is CC(=O)c1ccc(C(=O)C=Cc2ccc(OC(F)=C(F)F)cc2)cc1.
What is the InChIKey of 1-(4-acetylphenyl)-3-[4-(1,2,2-trifluoroethenoxy)phenyl]prop-2-en-1-one?
The InChIKey is AQXBXGATKKXJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3O3/c1-12(23)14-5-7-15(8-6-14)17(24)11-4-13-2-9-16(10-3-13)25-19(22)18(20)21/h2-11H,1H3.
What are the key properties of 1-(4-acetylphenyl)-3-[4-(1,2,2-trifluoroethenoxy)phenyl]prop-2-en-1-one?
1-(4-acetylphenyl)-3-[4-(1,2,2-trifluoroethenoxy)phenyl]prop-2-en-1-one has a molecular weight of 346.30 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)-3-[4-(1,2,2-trifluoroethenoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 57234047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).