1-[3-methoxy-4-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]oxy]phenyl]ethanone

C15H15F3O3 — CID 167313160

IUPAC1-[3-methoxy-4-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]oxy]phenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OC12CC(C(F)(F)F)(C1)C2
InChIInChI=1S/C15H15F3O3/c1-9(19)10-3-4-11(12(5-10)20-2)21-14-6-13(7-14,8-14)15(16,17)18/h3-5H,6-8H2,1-2H3
InChIKeyXOTBAEVVXDBFHG-UHFFFAOYSA-N
MW300.28 g/mol
LogP3.76
Rot. Bonds4

About 1-[3-methoxy-4-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]oxy]phenyl]ethanone

1-[3-methoxy-4-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]oxy]phenyl]ethanone (PubChem CID 167313160) has the molecular formula C15H15F3O3 and a molecular weight of 300.28 g/mol. Its IUPAC name is 1-[3-methoxy-4-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]oxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-methoxy-4-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]oxy]phenyl]ethanone
PubChem CID167313160
Molecular FormulaC15H15F3O3
Molecular Weight300.28 g/mol
Exact Mass300.10
IUPAC Name1-[3-methoxy-4-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]oxy]phenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OC12CC(C(F)(F)F)(C1)C2
InChIInChI=1S/C15H15F3O3/c1-9(19)10-3-4-11(12(5-10)20-2)21-14-6-13(7-14,8-14)15(16,17)18/h3-5H,6-8H2,1-2H3
InChIKeyXOTBAEVVXDBFHG-UHFFFAOYSA-N
XLogP3.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-methoxy-4-(1-methylcyclohexyl)oxyphenyl]ethanone
CID 117052296
1-[4-(2-bromo-3,3,3-trifluoropropoxy)-3-methoxyphenyl]ethanone
CID 64759126
1-[3-methoxy-4-(3-methoxypropoxy)phenyl]ethanone
CID 60778711
1-[4-[[1-(bromomethyl)cyclopropyl]methoxy]-3-methoxyphenyl]ethanone
CID 65008577
1-[4-methoxy-3-[(2-methylpropan-2-yl)oxy]phenyl]ethanone
CID 117052432
1-(4-acetyl-2-methoxyphenoxy)butan-2-one
CID 62041056
1-[3-methoxy-4-(3-methylsulfonylpropoxy)phenyl]ethanone
CID 63191642
1-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]ethanone
CID 117428990
1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethanone
CID 2758493
6-(4-acetyl-2-methoxyphenoxy)hexan-2-one
CID 62029689
1-[3-methoxy-4-[4-(2,3,4,5,6-pentafluorophenoxy)butoxy]phenyl]ethanone
CID 91376507
3-(4-acetyl-2-methoxyphenoxy)-2-methylpropanoic acid
CID 43537568

Frequently Asked Questions

What is the IUPAC name of 1-[3-methoxy-4-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]oxy]phenyl]ethanone?
The IUPAC name of 1-[3-methoxy-4-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]oxy]phenyl]ethanone (CID 167313160) is 1-[3-methoxy-4-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]oxy]phenyl]ethanone.
What is the SMILES notation for 1-[3-methoxy-4-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]oxy]phenyl]ethanone?
The canonical SMILES for 1-[3-methoxy-4-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]oxy]phenyl]ethanone is COc1cc(C(C)=O)ccc1OC12CC(C(F)(F)F)(C1)C2.
What is the InChIKey of 1-[3-methoxy-4-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]oxy]phenyl]ethanone?
The InChIKey is XOTBAEVVXDBFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3O3/c1-9(19)10-3-4-11(12(5-10)20-2)21-14-6-13(7-14,8-14)15(16,17)18/h3-5H,6-8H2,1-2H3.
What are the key properties of 1-[3-methoxy-4-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]oxy]phenyl]ethanone?
1-[3-methoxy-4-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]oxy]phenyl]ethanone has a molecular weight of 300.28 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methoxy-4-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]oxy]phenyl]ethanone is sourced from PubChem (CID 167313160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).