1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]butan-2-one

C14H15F3O2 — CID 134896039

IUPAC1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]butan-2-one
SMILESCCC(=O)COC/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H15F3O2/c1-2-13(18)10-19-9-3-4-11-5-7-12(8-6-11)14(15,16)17/h3-8H,2,9-10H2,1H3/b4-3+
InChIKeyMNVQHUURHHNQGV-ONEGZZNKSA-N
MW272.27 g/mol
LogP3.71
Rot. Bonds6

About 1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]butan-2-one

1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]butan-2-one (PubChem CID 134896039) has the molecular formula C14H15F3O2 and a molecular weight of 272.27 g/mol. Its IUPAC name is 1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]butan-2-one.

Molecular Properties

Compound Name1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]butan-2-one
PubChem CID134896039
Molecular FormulaC14H15F3O2
Molecular Weight272.27 g/mol
Exact Mass272.10
IUPAC Name1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]butan-2-one
SMILESCCC(=O)COC/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H15F3O2/c1-2-13(18)10-19-9-3-4-11-5-7-12(8-6-11)14(15,16)17/h3-8H,2,9-10H2,1H3/b4-3+
InChIKeyMNVQHUURHHNQGV-ONEGZZNKSA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]butan-2-one?
The IUPAC name of 1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]butan-2-one (CID 134896039) is 1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]butan-2-one.
What is the SMILES notation for 1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]butan-2-one?
The canonical SMILES for 1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]butan-2-one is CCC(=O)COC/C=C/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]butan-2-one?
The InChIKey is MNVQHUURHHNQGV-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H15F3O2/c1-2-13(18)10-19-9-3-4-11-5-7-12(8-6-11)14(15,16)17/h3-8H,2,9-10H2,1H3/b4-3+.
What are the key properties of 1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]butan-2-one?
1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]butan-2-one has a molecular weight of 272.27 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]butan-2-one is sourced from PubChem (CID 134896039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).