1-methoxy-5-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]pentan-3-one

C13H17F3O2 — CID 166967506

IUPAC1-methoxy-5-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]pentan-3-one
SMILESCOCCC(=O)CCC1=C(C(F)(F)F)C=CCC1
InChIInChI=1S/C13H17F3O2/c1-18-9-8-11(17)7-6-10-4-2-3-5-12(10)13(14,15)16/h3,5H,2,4,6-9H2,1H3
InChIKeyQPAWYTVULVVOQS-UHFFFAOYSA-N
MW262.27 g/mol
LogP3.58
Rot. Bonds6

About 1-methoxy-5-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]pentan-3-one

1-methoxy-5-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]pentan-3-one (PubChem CID 166967506) has the molecular formula C13H17F3O2 and a molecular weight of 262.27 g/mol. Its IUPAC name is 1-methoxy-5-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]pentan-3-one.

Molecular Properties

Compound Name1-methoxy-5-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]pentan-3-one
PubChem CID166967506
Molecular FormulaC13H17F3O2
Molecular Weight262.27 g/mol
Exact Mass262.12
IUPAC Name1-methoxy-5-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]pentan-3-one
SMILESCOCCC(=O)CCC1=C(C(F)(F)F)C=CCC1
InChIInChI=1S/C13H17F3O2/c1-18-9-8-11(17)7-6-10-4-2-3-5-12(10)13(14,15)16/h3,5H,2,4,6-9H2,1H3
InChIKeyQPAWYTVULVVOQS-UHFFFAOYSA-N
XLogP3.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-5-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]pentan-3-one?
The IUPAC name of 1-methoxy-5-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]pentan-3-one (CID 166967506) is 1-methoxy-5-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]pentan-3-one.
What is the SMILES notation for 1-methoxy-5-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]pentan-3-one?
The canonical SMILES for 1-methoxy-5-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]pentan-3-one is COCCC(=O)CCC1=C(C(F)(F)F)C=CCC1.
What is the InChIKey of 1-methoxy-5-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]pentan-3-one?
The InChIKey is QPAWYTVULVVOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3O2/c1-18-9-8-11(17)7-6-10-4-2-3-5-12(10)13(14,15)16/h3,5H,2,4,6-9H2,1H3.
What are the key properties of 1-methoxy-5-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]pentan-3-one?
1-methoxy-5-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]pentan-3-one has a molecular weight of 262.27 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-5-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]pentan-3-one is sourced from PubChem (CID 166967506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).