4-(4-ethoxyphenyl)-1,1,1-trifluorobutan-2-one

C12H13F3O2 — CID 59202399

IUPAC4-(4-ethoxyphenyl)-1,1,1-trifluorobutan-2-one
SMILESCCOc1ccc(CCC(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H13F3O2/c1-2-17-10-6-3-9(4-7-10)5-8-11(16)12(13,14)15/h3-4,6-7H,2,5,8H2,1H3
InChIKeyPLNAOAABORJFGR-UHFFFAOYSA-N
MW246.23 g/mol
LogP3.15
Rot. Bonds5

About 4-(4-ethoxyphenyl)-1,1,1-trifluorobutan-2-one

4-(4-ethoxyphenyl)-1,1,1-trifluorobutan-2-one (PubChem CID 59202399) has the molecular formula C12H13F3O2 and a molecular weight of 246.23 g/mol. Its IUPAC name is 4-(4-ethoxyphenyl)-1,1,1-trifluorobutan-2-one.

Molecular Properties

Compound Name4-(4-ethoxyphenyl)-1,1,1-trifluorobutan-2-one
PubChem CID59202399
Molecular FormulaC12H13F3O2
Molecular Weight246.23 g/mol
Exact Mass246.09
IUPAC Name4-(4-ethoxyphenyl)-1,1,1-trifluorobutan-2-one
SMILESCCOc1ccc(CCC(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H13F3O2/c1-2-17-10-6-3-9(4-7-10)5-8-11(16)12(13,14)15/h3-4,6-7H,2,5,8H2,1H3
InChIKeyPLNAOAABORJFGR-UHFFFAOYSA-N
XLogP3.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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
[4-(4,4,4-trifluoro-3-oxobutyl)phenyl] acetate
CID 172606367
tert-butyl 2-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]acetate
CID 57301381
1,1,1-trifluoro-4-[4-(3-methylbut-2-en-2-yloxy)phenyl]butan-2-one
CID 71056612
3-oxo-4-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]butanoic acid
CID 70149800
1-(4-ethoxyphenyl)hexan-3-one
CID 64505470
4-(4-ethoxyphenyl)-2-oxobutanoic acid
CID 82185773
3-(4-ethoxyphenyl)propanamide;hydrochloride
CID 172679140
4-[4-[2-[dodecyl(propyl)amino]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one
CID 18319054
1,1,1-trifluoro-4-(4-iodophenyl)butan-2-one
CID 117047036
3-(4-ethoxyphenyl)-N'-methylpropanehydrazide
CID 116846343

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxyphenyl)-1,1,1-trifluorobutan-2-one?
The IUPAC name of 4-(4-ethoxyphenyl)-1,1,1-trifluorobutan-2-one (CID 59202399) is 4-(4-ethoxyphenyl)-1,1,1-trifluorobutan-2-one.
What is the SMILES notation for 4-(4-ethoxyphenyl)-1,1,1-trifluorobutan-2-one?
The canonical SMILES for 4-(4-ethoxyphenyl)-1,1,1-trifluorobutan-2-one is CCOc1ccc(CCC(=O)C(F)(F)F)cc1.
What is the InChIKey of 4-(4-ethoxyphenyl)-1,1,1-trifluorobutan-2-one?
The InChIKey is PLNAOAABORJFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O2/c1-2-17-10-6-3-9(4-7-10)5-8-11(16)12(13,14)15/h3-4,6-7H,2,5,8H2,1H3.
What are the key properties of 4-(4-ethoxyphenyl)-1,1,1-trifluorobutan-2-one?
4-(4-ethoxyphenyl)-1,1,1-trifluorobutan-2-one has a molecular weight of 246.23 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxyphenyl)-1,1,1-trifluorobutan-2-one is sourced from PubChem (CID 59202399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).