1-[3,5-diethoxy-4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]ethanone

C14H17F3O4 — CID 155595614

IUPAC1-[3,5-diethoxy-4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]ethanone
SMILESCCOc1cc(C(C)=O)cc(OCC)c1C(O)C(F)(F)F
InChIInChI=1S/C14H17F3O4/c1-4-20-10-6-9(8(3)18)7-11(21-5-2)12(10)13(19)14(15,16)17/h6-7,13,19H,4-5H2,1-3H3
InChIKeyGUCFAVNSJJFYLH-UHFFFAOYSA-N
MW306.28 g/mol
LogP3.28
Rot. Bonds6

About 1-[3,5-diethoxy-4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]ethanone

1-[3,5-diethoxy-4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]ethanone (PubChem CID 155595614) has the molecular formula C14H17F3O4 and a molecular weight of 306.28 g/mol. Its IUPAC name is 1-[3,5-diethoxy-4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3,5-diethoxy-4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]ethanone
PubChem CID155595614
Molecular FormulaC14H17F3O4
Molecular Weight306.28 g/mol
Exact Mass306.11
IUPAC Name1-[3,5-diethoxy-4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]ethanone
SMILESCCOc1cc(C(C)=O)cc(OCC)c1C(O)C(F)(F)F
InChIInChI=1S/C14H17F3O4/c1-4-20-10-6-9(8(3)18)7-11(21-5-2)12(10)13(19)14(15,16)17/h6-7,13,19H,4-5H2,1-3H3
InChIKeyGUCFAVNSJJFYLH-UHFFFAOYSA-N
XLogP3.28
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-bromo-4-(difluoromethyl)-5-ethoxyphenyl]ethanone
CID 171001122
1-(4-acetyl-3,5-diethoxyphenyl)ethanone
CID 155595563
1-[3-ethoxy-5-methyl-4-(trifluoromethyl)phenyl]ethanone
CID 171017057
1-[4-amino-3-(difluoromethyl)-5-ethoxyphenyl]ethanone
CID 171028104
1-[4-bromo-3-(difluoromethyl)-5-ethoxyphenyl]ethanone
CID 171001045
1-(3-bromo-5-ethoxy-4-fluorophenyl)ethanone
CID 171000856
1-[3-ethoxy-5-(trifluoromethoxy)phenyl]ethanone
CID 164895664
1-[3-(difluoromethyl)-5-ethoxyphenyl]ethanone
CID 170996432
N-(5-acetyl-2-ethoxyphenyl)-2,2,2-trifluoroacetamide
CID 82156351
4-acetyl-2-bromo-6-ethoxybenzaldehyde
CID 171001177
5-acetyl-3-ethoxy-1-ethylpyridin-2-one
CID 155595683
4-acetyl-2-ethoxy-6-iodobenzaldehyde
CID 171025015

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-diethoxy-4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]ethanone?
The IUPAC name of 1-[3,5-diethoxy-4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]ethanone (CID 155595614) is 1-[3,5-diethoxy-4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]ethanone.
What is the SMILES notation for 1-[3,5-diethoxy-4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]ethanone?
The canonical SMILES for 1-[3,5-diethoxy-4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]ethanone is CCOc1cc(C(C)=O)cc(OCC)c1C(O)C(F)(F)F.
What is the InChIKey of 1-[3,5-diethoxy-4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]ethanone?
The InChIKey is GUCFAVNSJJFYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O4/c1-4-20-10-6-9(8(3)18)7-11(21-5-2)12(10)13(19)14(15,16)17/h6-7,13,19H,4-5H2,1-3H3.
What are the key properties of 1-[3,5-diethoxy-4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]ethanone?
1-[3,5-diethoxy-4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]ethanone has a molecular weight of 306.28 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-diethoxy-4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]ethanone is sourced from PubChem (CID 155595614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).