1-[4-(3-chloroprop-1-enyl)phenyl]-2,2,2-trifluoroethanone

C11H8ClF3O — CID 169478110

IUPAC1-[4-(3-chloroprop-1-enyl)phenyl]-2,2,2-trifluoroethanone
SMILESO=C(c1ccc(C=CCCl)cc1)C(F)(F)F
InChIInChI=1S/C11H8ClF3O/c12-7-1-2-8-3-5-9(6-4-8)10(16)11(13,14)15/h1-6H,7H2
InChIKeyYYWPYTWJMSXREX-UHFFFAOYSA-N
MW248.63 g/mol
LogP3.68
Rot. Bonds3

About 1-[4-(3-chloroprop-1-enyl)phenyl]-2,2,2-trifluoroethanone

1-[4-(3-chloroprop-1-enyl)phenyl]-2,2,2-trifluoroethanone (PubChem CID 169478110) has the molecular formula C11H8ClF3O and a molecular weight of 248.63 g/mol. Its IUPAC name is 1-[4-(3-chloroprop-1-enyl)phenyl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-(3-chloroprop-1-enyl)phenyl]-2,2,2-trifluoroethanone
PubChem CID169478110
Molecular FormulaC11H8ClF3O
Molecular Weight248.63 g/mol
Exact Mass248.02
IUPAC Name1-[4-(3-chloroprop-1-enyl)phenyl]-2,2,2-trifluoroethanone
SMILESO=C(c1ccc(C=CCCl)cc1)C(F)(F)F
InChIInChI=1S/C11H8ClF3O/c12-7-1-2-8-3-5-9(6-4-8)10(16)11(13,14)15/h1-6H,7H2
InChIKeyYYWPYTWJMSXREX-UHFFFAOYSA-N
XLogP3.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.63
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(3-chloroprop-1-enyl)benzoic acid
CID 169477180
1-[4-(4-azidobut-1-enyl)phenyl]-2,2,2-trifluoroethanone
CID 170486101
3-[4-(2,2,2-trifluoroacetyl)phenyl]prop-2-enamide
CID 169482522
2-[4-(3-chloroprop-1-enyl)phenyl]-2-methylpropanoic acid
CID 169478108
ethyl 4-[4-(3-chloroprop-1-enyl)phenyl]-4-oxobutanoate
CID 169478270
4-(3-chloroprop-1-enyl)benzenecarboximidamide
CID 169477282
[4-[(E)-3-chloroprop-1-enyl]phenyl] acetate
CID 22770523
1-[3-(3-bromoprop-1-enyl)phenyl]-2,2,2-trifluoroethanone
CID 169476265
3-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]prop-2-enal
CID 169459942
4-[(E)-3-chloroprop-1-enyl]pyridine
CID 19985704
5-(3-chloroprop-1-enyl)-2-(trifluoromethyl)aniline
CID 169477911
5-(3-chloroprop-1-enyl)pyridine-3-carboxylic acid
CID 169477397

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chloroprop-1-enyl)phenyl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-(3-chloroprop-1-enyl)phenyl]-2,2,2-trifluoroethanone (CID 169478110) is 1-[4-(3-chloroprop-1-enyl)phenyl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-(3-chloroprop-1-enyl)phenyl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-(3-chloroprop-1-enyl)phenyl]-2,2,2-trifluoroethanone is O=C(c1ccc(C=CCCl)cc1)C(F)(F)F.
What is the InChIKey of 1-[4-(3-chloroprop-1-enyl)phenyl]-2,2,2-trifluoroethanone?
The InChIKey is YYWPYTWJMSXREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF3O/c12-7-1-2-8-3-5-9(6-4-8)10(16)11(13,14)15/h1-6H,7H2.
What are the key properties of 1-[4-(3-chloroprop-1-enyl)phenyl]-2,2,2-trifluoroethanone?
1-[4-(3-chloroprop-1-enyl)phenyl]-2,2,2-trifluoroethanone has a molecular weight of 248.63 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chloroprop-1-enyl)phenyl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 169478110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).