1-[4-ethoxy-3-fluoro-2-(trifluoromethyl)phenyl]-2-[4-(6-propyloxan-3-yl)phenyl]ethanone

C25H28F4O3 — CID 118287213

IUPAC1-[4-ethoxy-3-fluoro-2-(trifluoromethyl)phenyl]-2-[4-(6-propyloxan-3-yl)phenyl]ethanone
SMILESCCCC1CCC(c2ccc(CC(=O)c3ccc(OCC)c(F)c3C(F)(F)F)cc2)CO1
InChIInChI=1S/C25H28F4O3/c1-3-5-19-11-10-18(15-32-19)17-8-6-16(7-9-17)14-21(30)20-12-13-22(31-4-2)24(26)23(20)25(27,28)29/h6-9,12-13,18-19H,3-5,10-11,14-15H2,1-2H3
InChIKeyYPNOJBZXSLWGLL-UHFFFAOYSA-N
MW452.49 g/mol
LogP6.73
Rot. Bonds8

About 1-[4-ethoxy-3-fluoro-2-(trifluoromethyl)phenyl]-2-[4-(6-propyloxan-3-yl)phenyl]ethanone

1-[4-ethoxy-3-fluoro-2-(trifluoromethyl)phenyl]-2-[4-(6-propyloxan-3-yl)phenyl]ethanone (PubChem CID 118287213) has the molecular formula C25H28F4O3 and a molecular weight of 452.49 g/mol. Its IUPAC name is 1-[4-ethoxy-3-fluoro-2-(trifluoromethyl)phenyl]-2-[4-(6-propyloxan-3-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-ethoxy-3-fluoro-2-(trifluoromethyl)phenyl]-2-[4-(6-propyloxan-3-yl)phenyl]ethanone
PubChem CID118287213
Molecular FormulaC25H28F4O3
Molecular Weight452.49 g/mol
Exact Mass452.20
IUPAC Name1-[4-ethoxy-3-fluoro-2-(trifluoromethyl)phenyl]-2-[4-(6-propyloxan-3-yl)phenyl]ethanone
SMILESCCCC1CCC(c2ccc(CC(=O)c3ccc(OCC)c(F)c3C(F)(F)F)cc2)CO1
InChIInChI=1S/C25H28F4O3/c1-3-5-19-11-10-18(15-32-19)17-8-6-16(7-9-17)14-21(30)20-12-13-22(31-4-2)24(26)23(20)25(27,28)29/h6-9,12-13,18-19H,3-5,10-11,14-15H2,1-2H3
InChIKeyYPNOJBZXSLWGLL-UHFFFAOYSA-N
XLogP6.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.49
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-ethoxy-3-fluoro-2-(trifluoromethyl)phenyl]-2-[4-(4-methylcyclohexyl)phenyl]ethanone
CID 118287217
2-(4-cyclohexylphenyl)-1-[4-ethoxy-3-fluoro-2-(trifluoromethyl)phenyl]ethanone
CID 131991313
1-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]ethanone
CID 118287269
5-(4-ethoxy-2,3-difluorophenyl)-2-propyloxane
CID 20581932
1-(4-ethoxy-3-fluoro-2-methylphenyl)-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]butan-1-one
CID 118283746
1-(4-ethoxy-3-fluoro-2-methylphenyl)-2-[5-(4-propylcyclohexyl)oxan-2-yl]ethanone
CID 118283724
5-[4-(2,3-difluoro-4-pentoxyphenyl)-3-fluorophenyl]-2-propyloxane
CID 126764872
1-(4-ethoxy-3-fluoro-2-methylphenyl)-4-(5-pentyloxan-2-yl)butan-1-one
CID 118283673
1-ethoxy-2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]-3-(trifluoromethyl)benzene
CID 58953172
5-[4-[4-[2-(4-ethoxy-2,3-difluorophenyl)ethyl]-2,3-difluorophenyl]-2,3-difluorophenyl]-2-propyloxane
CID 58535845
1-ethoxy-2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]-3-(trifluoromethyl)benzene
CID 143115064
5-[4-[2-(4-methoxycyclohexyl)ethyl]phenyl]-2-propyloxane
CID 58620495

Frequently Asked Questions

What is the IUPAC name of 1-[4-ethoxy-3-fluoro-2-(trifluoromethyl)phenyl]-2-[4-(6-propyloxan-3-yl)phenyl]ethanone?
The IUPAC name of 1-[4-ethoxy-3-fluoro-2-(trifluoromethyl)phenyl]-2-[4-(6-propyloxan-3-yl)phenyl]ethanone (CID 118287213) is 1-[4-ethoxy-3-fluoro-2-(trifluoromethyl)phenyl]-2-[4-(6-propyloxan-3-yl)phenyl]ethanone.
What is the SMILES notation for 1-[4-ethoxy-3-fluoro-2-(trifluoromethyl)phenyl]-2-[4-(6-propyloxan-3-yl)phenyl]ethanone?
The canonical SMILES for 1-[4-ethoxy-3-fluoro-2-(trifluoromethyl)phenyl]-2-[4-(6-propyloxan-3-yl)phenyl]ethanone is CCCC1CCC(c2ccc(CC(=O)c3ccc(OCC)c(F)c3C(F)(F)F)cc2)CO1.
What is the InChIKey of 1-[4-ethoxy-3-fluoro-2-(trifluoromethyl)phenyl]-2-[4-(6-propyloxan-3-yl)phenyl]ethanone?
The InChIKey is YPNOJBZXSLWGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F4O3/c1-3-5-19-11-10-18(15-32-19)17-8-6-16(7-9-17)14-21(30)20-12-13-22(31-4-2)24(26)23(20)25(27,28)29/h6-9,12-13,18-19H,3-5,10-11,14-15H2,1-2H3.
What are the key properties of 1-[4-ethoxy-3-fluoro-2-(trifluoromethyl)phenyl]-2-[4-(6-propyloxan-3-yl)phenyl]ethanone?
1-[4-ethoxy-3-fluoro-2-(trifluoromethyl)phenyl]-2-[4-(6-propyloxan-3-yl)phenyl]ethanone has a molecular weight of 452.49 g/mol, XLogP of 6.73, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-ethoxy-3-fluoro-2-(trifluoromethyl)phenyl]-2-[4-(6-propyloxan-3-yl)phenyl]ethanone is sourced from PubChem (CID 118287213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).