(Z)-4,4,4-trifluoro-1-(4-methoxyphenyl)-3-phenylbut-2-en-1-one

C17H13F3O2 — CID 102451178

IUPAC(Z)-4,4,4-trifluoro-1-(4-methoxyphenyl)-3-phenylbut-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C(/c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C17H13F3O2/c1-22-14-9-7-13(8-10-14)16(21)11-15(17(18,19)20)12-5-3-2-4-6-12/h2-11H,1H3/b15-11-
InChIKeyFYLMEHUQZDUVMA-PTNGSMBKSA-N
MW306.28 g/mol
LogP4.52
Rot. Bonds4

About (Z)-4,4,4-trifluoro-1-(4-methoxyphenyl)-3-phenylbut-2-en-1-one

(Z)-4,4,4-trifluoro-1-(4-methoxyphenyl)-3-phenylbut-2-en-1-one (PubChem CID 102451178) has the molecular formula C17H13F3O2 and a molecular weight of 306.28 g/mol. Its IUPAC name is (Z)-4,4,4-trifluoro-1-(4-methoxyphenyl)-3-phenylbut-2-en-1-one.

Molecular Properties

Compound Name(Z)-4,4,4-trifluoro-1-(4-methoxyphenyl)-3-phenylbut-2-en-1-one
PubChem CID102451178
Molecular FormulaC17H13F3O2
Molecular Weight306.28 g/mol
Exact Mass306.09
IUPAC Name(Z)-4,4,4-trifluoro-1-(4-methoxyphenyl)-3-phenylbut-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C(/c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C17H13F3O2/c1-22-14-9-7-13(8-10-14)16(21)11-15(17(18,19)20)12-5-3-2-4-6-12/h2-11H,1H3/b15-11-
InChIKeyFYLMEHUQZDUVMA-PTNGSMBKSA-N
XLogP4.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(benzenesulfinyl)-3,3,3-trifluoroprop-1-en-2-yl]-4-methoxybenzene
CID 118270621
(E)-3-(4-methoxyphenyl)-1-phenylpent-2-en-1-one
CID 135075979
(Z)-1-(4-methoxyphenyl)-3-phenyl-3-phenylselanylprop-2-en-1-one
CID 15851628
(Z)-4,4,4-trifluoro-3-(4-methoxyphenyl)-1-phenylbut-2-en-1-ol
CID 177392533
1-(4-methoxyphenyl)-4-[(Z)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene
CID 12052590
anisole;2,2,2-trifluoroacetic acid
CID 66633105
(E)-2-(N-hydroxy-4-methoxyanilino)-1,4-diphenylbut-2-ene-1,4-dione
CID 177386249
[4-[2,2-bis(4-methoxyphenyl)-1-phenylethenyl]phenyl]-phenylmethanone
CID 134955229
3,3-dibromo-1-(4-methoxyphenyl)prop-2-en-1-one
CID 135039822
(Z)-3-(4-bromophenyl)-4,4,4-trifluoro-1-(4-methylphenyl)but-2-en-1-one
CID 86685853
1-(4-methoxyphenyl)-4,4-dimethyl-3-sulfanylpent-2-en-1-one
CID 173499199
(3-oxo-3-phenylprop-1-enyl) 4-methoxybenzoate
CID 2825584

Frequently Asked Questions

What is the IUPAC name of (Z)-4,4,4-trifluoro-1-(4-methoxyphenyl)-3-phenylbut-2-en-1-one?
The IUPAC name of (Z)-4,4,4-trifluoro-1-(4-methoxyphenyl)-3-phenylbut-2-en-1-one (CID 102451178) is (Z)-4,4,4-trifluoro-1-(4-methoxyphenyl)-3-phenylbut-2-en-1-one.
What is the SMILES notation for (Z)-4,4,4-trifluoro-1-(4-methoxyphenyl)-3-phenylbut-2-en-1-one?
The canonical SMILES for (Z)-4,4,4-trifluoro-1-(4-methoxyphenyl)-3-phenylbut-2-en-1-one is COc1ccc(C(=O)/C=C(/c2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of (Z)-4,4,4-trifluoro-1-(4-methoxyphenyl)-3-phenylbut-2-en-1-one?
The InChIKey is FYLMEHUQZDUVMA-PTNGSMBKSA-N. The full InChI is InChI=1S/C17H13F3O2/c1-22-14-9-7-13(8-10-14)16(21)11-15(17(18,19)20)12-5-3-2-4-6-12/h2-11H,1H3/b15-11-.
What are the key properties of (Z)-4,4,4-trifluoro-1-(4-methoxyphenyl)-3-phenylbut-2-en-1-one?
(Z)-4,4,4-trifluoro-1-(4-methoxyphenyl)-3-phenylbut-2-en-1-one has a molecular weight of 306.28 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4,4,4-trifluoro-1-(4-methoxyphenyl)-3-phenylbut-2-en-1-one is sourced from PubChem (CID 102451178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).