6-methyl-5-(2-phenylethoxy)-3-(trifluoromethyl)cyclohexa-2,4-dien-1-one

C16H15F3O2 — CID 146557840

IUPAC6-methyl-5-(2-phenylethoxy)-3-(trifluoromethyl)cyclohexa-2,4-dien-1-one
SMILESCC1C(=O)C=C(C(F)(F)F)C=C1OCCc1ccccc1
InChIInChI=1S/C16H15F3O2/c1-11-14(20)9-13(16(17,18)19)10-15(11)21-8-7-12-5-3-2-4-6-12/h2-6,9-11H,7-8H2,1H3
InChIKeyRPEASTNHUWEZOV-UHFFFAOYSA-N
MW296.29 g/mol
LogP3.84
Rot. Bonds4

About 6-methyl-5-(2-phenylethoxy)-3-(trifluoromethyl)cyclohexa-2,4-dien-1-one

6-methyl-5-(2-phenylethoxy)-3-(trifluoromethyl)cyclohexa-2,4-dien-1-one (PubChem CID 146557840) has the molecular formula C16H15F3O2 and a molecular weight of 296.29 g/mol. Its IUPAC name is 6-methyl-5-(2-phenylethoxy)-3-(trifluoromethyl)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name6-methyl-5-(2-phenylethoxy)-3-(trifluoromethyl)cyclohexa-2,4-dien-1-one
PubChem CID146557840
Molecular FormulaC16H15F3O2
Molecular Weight296.29 g/mol
Exact Mass296.10
IUPAC Name6-methyl-5-(2-phenylethoxy)-3-(trifluoromethyl)cyclohexa-2,4-dien-1-one
SMILESCC1C(=O)C=C(C(F)(F)F)C=C1OCCc1ccccc1
InChIInChI=1S/C16H15F3O2/c1-11-14(20)9-13(16(17,18)19)10-15(11)21-8-7-12-5-3-2-4-6-12/h2-6,9-11H,7-8H2,1H3
InChIKeyRPEASTNHUWEZOV-UHFFFAOYSA-N
XLogP3.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-(2-phenylethoxy)-3-(trifluoromethyl)cyclohexa-2,4-dien-1-one?
The IUPAC name of 6-methyl-5-(2-phenylethoxy)-3-(trifluoromethyl)cyclohexa-2,4-dien-1-one (CID 146557840) is 6-methyl-5-(2-phenylethoxy)-3-(trifluoromethyl)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 6-methyl-5-(2-phenylethoxy)-3-(trifluoromethyl)cyclohexa-2,4-dien-1-one?
The canonical SMILES for 6-methyl-5-(2-phenylethoxy)-3-(trifluoromethyl)cyclohexa-2,4-dien-1-one is CC1C(=O)C=C(C(F)(F)F)C=C1OCCc1ccccc1.
What is the InChIKey of 6-methyl-5-(2-phenylethoxy)-3-(trifluoromethyl)cyclohexa-2,4-dien-1-one?
The InChIKey is RPEASTNHUWEZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3O2/c1-11-14(20)9-13(16(17,18)19)10-15(11)21-8-7-12-5-3-2-4-6-12/h2-6,9-11H,7-8H2,1H3.
What are the key properties of 6-methyl-5-(2-phenylethoxy)-3-(trifluoromethyl)cyclohexa-2,4-dien-1-one?
6-methyl-5-(2-phenylethoxy)-3-(trifluoromethyl)cyclohexa-2,4-dien-1-one has a molecular weight of 296.29 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-(2-phenylethoxy)-3-(trifluoromethyl)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 146557840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).