1-[4-methoxy-5-(trifluoromethyl)cyclohex-3-en-1-yl]ethanone

C10H13F3O2 — CID 135190392

IUPAC1-[4-methoxy-5-(trifluoromethyl)cyclohex-3-en-1-yl]ethanone
SMILESCOC1=CCC(C(C)=O)CC1C(F)(F)F
InChIInChI=1S/C10H13F3O2/c1-6(14)7-3-4-9(15-2)8(5-7)10(11,12)13/h4,7-8H,3,5H2,1-2H3
InChIKeyVLWYRGFRCORWLD-UHFFFAOYSA-N
MW222.21 g/mol
LogP2.69
Rot. Bonds2

About 1-[4-methoxy-5-(trifluoromethyl)cyclohex-3-en-1-yl]ethanone

1-[4-methoxy-5-(trifluoromethyl)cyclohex-3-en-1-yl]ethanone (PubChem CID 135190392) has the molecular formula C10H13F3O2 and a molecular weight of 222.21 g/mol. Its IUPAC name is 1-[4-methoxy-5-(trifluoromethyl)cyclohex-3-en-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-methoxy-5-(trifluoromethyl)cyclohex-3-en-1-yl]ethanone
PubChem CID135190392
Molecular FormulaC10H13F3O2
Molecular Weight222.21 g/mol
Exact Mass222.09
IUPAC Name1-[4-methoxy-5-(trifluoromethyl)cyclohex-3-en-1-yl]ethanone
SMILESCOC1=CCC(C(C)=O)CC1C(F)(F)F
InChIInChI=1S/C10H13F3O2/c1-6(14)7-3-4-9(15-2)8(5-7)10(11,12)13/h4,7-8H,3,5H2,1-2H3
InChIKeyVLWYRGFRCORWLD-UHFFFAOYSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-5-(trifluoromethyl)cyclohex-3-en-1-yl]ethanone?
The IUPAC name of 1-[4-methoxy-5-(trifluoromethyl)cyclohex-3-en-1-yl]ethanone (CID 135190392) is 1-[4-methoxy-5-(trifluoromethyl)cyclohex-3-en-1-yl]ethanone.
What is the SMILES notation for 1-[4-methoxy-5-(trifluoromethyl)cyclohex-3-en-1-yl]ethanone?
The canonical SMILES for 1-[4-methoxy-5-(trifluoromethyl)cyclohex-3-en-1-yl]ethanone is COC1=CCC(C(C)=O)CC1C(F)(F)F.
What is the InChIKey of 1-[4-methoxy-5-(trifluoromethyl)cyclohex-3-en-1-yl]ethanone?
The InChIKey is VLWYRGFRCORWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3O2/c1-6(14)7-3-4-9(15-2)8(5-7)10(11,12)13/h4,7-8H,3,5H2,1-2H3.
What are the key properties of 1-[4-methoxy-5-(trifluoromethyl)cyclohex-3-en-1-yl]ethanone?
1-[4-methoxy-5-(trifluoromethyl)cyclohex-3-en-1-yl]ethanone has a molecular weight of 222.21 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-5-(trifluoromethyl)cyclohex-3-en-1-yl]ethanone is sourced from PubChem (CID 135190392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).