1,1,1-trifluoro-4-[4-(3-methylbut-2-en-2-yloxy)phenyl]butan-2-one

C15H17F3O2 — CID 71056612

IUPAC1,1,1-trifluoro-4-[4-(3-methylbut-2-en-2-yloxy)phenyl]butan-2-one
SMILESCC(C)=C(C)Oc1ccc(CCC(=O)C(F)(F)F)cc1
InChIInChI=1S/C15H17F3O2/c1-10(2)11(3)20-13-7-4-12(5-8-13)6-9-14(19)15(16,17)18/h4-5,7-8H,6,9H2,1-3H3
InChIKeyLDZACUDCXBWQQC-UHFFFAOYSA-N
MW286.29 g/mol
LogP4.44
Rot. Bonds5

About 1,1,1-trifluoro-4-[4-(3-methylbut-2-en-2-yloxy)phenyl]butan-2-one

1,1,1-trifluoro-4-[4-(3-methylbut-2-en-2-yloxy)phenyl]butan-2-one (PubChem CID 71056612) has the molecular formula C15H17F3O2 and a molecular weight of 286.29 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-[4-(3-methylbut-2-en-2-yloxy)phenyl]butan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-4-[4-(3-methylbut-2-en-2-yloxy)phenyl]butan-2-one
PubChem CID71056612
Molecular FormulaC15H17F3O2
Molecular Weight286.29 g/mol
Exact Mass286.12
IUPAC Name1,1,1-trifluoro-4-[4-(3-methylbut-2-en-2-yloxy)phenyl]butan-2-one
SMILESCC(C)=C(C)Oc1ccc(CCC(=O)C(F)(F)F)cc1
InChIInChI=1S/C15H17F3O2/c1-10(2)11(3)20-13-7-4-12(5-8-13)6-9-14(19)15(16,17)18/h4-5,7-8H,6,9H2,1-3H3
InChIKeyLDZACUDCXBWQQC-UHFFFAOYSA-N
XLogP4.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(4,4,4-trifluoro-3-oxobutyl)phenyl] acetate
CID 172606367
4-(4-ethoxyphenyl)-1,1,1-trifluorobutan-2-one
CID 59202399
1,1,1-trifluoro-4-[4-(3-hydroxypropoxy)phenyl]butan-2-one
CID 22949849
4-[4-(2-bromoethoxy)phenyl]-1,1,1-trifluorobutan-2-one
CID 18319108
1,1,1-trifluoro-4-(4-iodophenyl)butan-2-one
CID 117047036
tert-butyl 2-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]acetate
CID 57301381
methyl 3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoate
CID 91749157
3-oxo-4-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]butanoic acid
CID 70149800
4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1,1,1-trifluorobutan-2-one
CID 159418209
1,1,1-trifluoro-3-[2-(4-methoxyphenyl)ethylsulfanyl]propan-2-one
CID 127052821
4-[4-[2-[dodecyl(propyl)amino]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one
CID 18319054
[4-(3-amino-3-oxopropyl)phenyl] tert-butyl carbonate
CID 142840063

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-[4-(3-methylbut-2-en-2-yloxy)phenyl]butan-2-one?
The IUPAC name of 1,1,1-trifluoro-4-[4-(3-methylbut-2-en-2-yloxy)phenyl]butan-2-one (CID 71056612) is 1,1,1-trifluoro-4-[4-(3-methylbut-2-en-2-yloxy)phenyl]butan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-4-[4-(3-methylbut-2-en-2-yloxy)phenyl]butan-2-one?
The canonical SMILES for 1,1,1-trifluoro-4-[4-(3-methylbut-2-en-2-yloxy)phenyl]butan-2-one is CC(C)=C(C)Oc1ccc(CCC(=O)C(F)(F)F)cc1.
What is the InChIKey of 1,1,1-trifluoro-4-[4-(3-methylbut-2-en-2-yloxy)phenyl]butan-2-one?
The InChIKey is LDZACUDCXBWQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3O2/c1-10(2)11(3)20-13-7-4-12(5-8-13)6-9-14(19)15(16,17)18/h4-5,7-8H,6,9H2,1-3H3.
What are the key properties of 1,1,1-trifluoro-4-[4-(3-methylbut-2-en-2-yloxy)phenyl]butan-2-one?
1,1,1-trifluoro-4-[4-(3-methylbut-2-en-2-yloxy)phenyl]butan-2-one has a molecular weight of 286.29 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-[4-(3-methylbut-2-en-2-yloxy)phenyl]butan-2-one is sourced from PubChem (CID 71056612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).