1-[2-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)chromen-8-yl]ethanone

C15H12F6O3 — CID 141097928

IUPAC1-[2-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)chromen-8-yl]ethanone
SMILESCCC1(C(F)(F)F)C=Cc2cc(OC(F)(F)F)cc(C(C)=O)c2O1
InChIInChI=1S/C15H12F6O3/c1-3-13(14(16,17)18)5-4-9-6-10(23-15(19,20)21)7-11(8(2)22)12(9)24-13/h4-7H,3H2,1-2H3
InChIKeyQSNQBCHOXRQWCT-UHFFFAOYSA-N
MW354.25 g/mol
LogP4.90
Rot. Bonds3

About 1-[2-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)chromen-8-yl]ethanone

1-[2-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)chromen-8-yl]ethanone (PubChem CID 141097928) has the molecular formula C15H12F6O3 and a molecular weight of 354.25 g/mol. Its IUPAC name is 1-[2-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)chromen-8-yl]ethanone.

Molecular Properties

Compound Name1-[2-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)chromen-8-yl]ethanone
PubChem CID141097928
Molecular FormulaC15H12F6O3
Molecular Weight354.25 g/mol
Exact Mass354.07
IUPAC Name1-[2-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)chromen-8-yl]ethanone
SMILESCCC1(C(F)(F)F)C=Cc2cc(OC(F)(F)F)cc(C(C)=O)c2O1
InChIInChI=1S/C15H12F6O3/c1-3-13(14(16,17)18)5-4-9-6-10(23-15(19,20)21)7-11(8(2)22)12(9)24-13/h4-7H,3H2,1-2H3
InChIKeyQSNQBCHOXRQWCT-UHFFFAOYSA-N
XLogP4.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)chromen-8-yl]ethanone?
The IUPAC name of 1-[2-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)chromen-8-yl]ethanone (CID 141097928) is 1-[2-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)chromen-8-yl]ethanone.
What is the SMILES notation for 1-[2-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)chromen-8-yl]ethanone?
The canonical SMILES for 1-[2-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)chromen-8-yl]ethanone is CCC1(C(F)(F)F)C=Cc2cc(OC(F)(F)F)cc(C(C)=O)c2O1.
What is the InChIKey of 1-[2-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)chromen-8-yl]ethanone?
The InChIKey is QSNQBCHOXRQWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F6O3/c1-3-13(14(16,17)18)5-4-9-6-10(23-15(19,20)21)7-11(8(2)22)12(9)24-13/h4-7H,3H2,1-2H3.
What are the key properties of 1-[2-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)chromen-8-yl]ethanone?
1-[2-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)chromen-8-yl]ethanone has a molecular weight of 354.25 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)chromen-8-yl]ethanone is sourced from PubChem (CID 141097928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).