(E)-4-(4-tert-butylphenyl)-1,1,1-trifluorobut-3-en-2-one

C14H15F3O — CID 162417878

IUPAC(E)-4-(4-tert-butylphenyl)-1,1,1-trifluorobut-3-en-2-one
SMILESCC(C)(C)c1ccc(/C=C/C(=O)C(F)(F)F)cc1
InChIInChI=1S/C14H15F3O/c1-13(2,3)11-7-4-10(5-8-11)6-9-12(18)14(15,16)17/h4-9H,1-3H3/b9-6+
InChIKeyPLKRDZVKNNRYGG-RMKNXTFCSA-N
MW256.27 g/mol
LogP4.13
Rot. Bonds2

About (E)-4-(4-tert-butylphenyl)-1,1,1-trifluorobut-3-en-2-one

(E)-4-(4-tert-butylphenyl)-1,1,1-trifluorobut-3-en-2-one (PubChem CID 162417878) has the molecular formula C14H15F3O and a molecular weight of 256.27 g/mol. Its IUPAC name is (E)-4-(4-tert-butylphenyl)-1,1,1-trifluorobut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(4-tert-butylphenyl)-1,1,1-trifluorobut-3-en-2-one
PubChem CID162417878
Molecular FormulaC14H15F3O
Molecular Weight256.27 g/mol
Exact Mass256.11
IUPAC Name(E)-4-(4-tert-butylphenyl)-1,1,1-trifluorobut-3-en-2-one
SMILESCC(C)(C)c1ccc(/C=C/C(=O)C(F)(F)F)cc1
InChIInChI=1S/C14H15F3O/c1-13(2,3)11-7-4-10(5-8-11)6-9-12(18)14(15,16)17/h4-9H,1-3H3/b9-6+
InChIKeyPLKRDZVKNNRYGG-RMKNXTFCSA-N
XLogP4.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 54.13
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

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(3E,5E)-6-phenylhexa-3,5-dien-2-one
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3'-tert-Butyl-2,2,2-trifluoroacetophenone
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3-Buten-2-one, 4-(4-methylphenyl)-
CID 5463195
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CID 317675
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CID 6006052
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CID 595109

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-tert-butylphenyl)-1,1,1-trifluorobut-3-en-2-one?
The IUPAC name of (E)-4-(4-tert-butylphenyl)-1,1,1-trifluorobut-3-en-2-one (CID 162417878) is (E)-4-(4-tert-butylphenyl)-1,1,1-trifluorobut-3-en-2-one.
What is the SMILES notation for (E)-4-(4-tert-butylphenyl)-1,1,1-trifluorobut-3-en-2-one?
The canonical SMILES for (E)-4-(4-tert-butylphenyl)-1,1,1-trifluorobut-3-en-2-one is CC(C)(C)c1ccc(/C=C/C(=O)C(F)(F)F)cc1.
What is the InChIKey of (E)-4-(4-tert-butylphenyl)-1,1,1-trifluorobut-3-en-2-one?
The InChIKey is PLKRDZVKNNRYGG-RMKNXTFCSA-N. The full InChI is InChI=1S/C14H15F3O/c1-13(2,3)11-7-4-10(5-8-11)6-9-12(18)14(15,16)17/h4-9H,1-3H3/b9-6+.
What are the key properties of (E)-4-(4-tert-butylphenyl)-1,1,1-trifluorobut-3-en-2-one?
(E)-4-(4-tert-butylphenyl)-1,1,1-trifluorobut-3-en-2-one has a molecular weight of 256.27 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-tert-butylphenyl)-1,1,1-trifluorobut-3-en-2-one is sourced from PubChem (CID 162417878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).