1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)cyclohexene

C11H14F6O — CID 134172337

IUPAC1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)cyclohexene
SMILESCOC(C)C1=CC(C(F)(F)F)CC(C(F)(F)F)C1
InChIInChI=1S/C11H14F6O/c1-6(18-2)7-3-8(10(12,13)14)5-9(4-7)11(15,16)17/h3,6,8-9H,4-5H2,1-2H3
InChIKeyAFBKUUVATWADJL-UHFFFAOYSA-N
MW276.22 g/mol
LogP4.10
Rot. Bonds2

About 1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)cyclohexene

1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)cyclohexene (PubChem CID 134172337) has the molecular formula C11H14F6O and a molecular weight of 276.22 g/mol. Its IUPAC name is 1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)cyclohexene.

Molecular Properties

Compound Name1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)cyclohexene
PubChem CID134172337
Molecular FormulaC11H14F6O
Molecular Weight276.22 g/mol
Exact Mass276.09
IUPAC Name1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)cyclohexene
SMILESCOC(C)C1=CC(C(F)(F)F)CC(C(F)(F)F)C1
InChIInChI=1S/C11H14F6O/c1-6(18-2)7-3-8(10(12,13)14)5-9(4-7)11(15,16)17/h3,6,8-9H,4-5H2,1-2H3
InChIKeyAFBKUUVATWADJL-UHFFFAOYSA-N
XLogP4.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.22
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)cyclohexene?
The IUPAC name of 1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)cyclohexene (CID 134172337) is 1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)cyclohexene.
What is the SMILES notation for 1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)cyclohexene?
The canonical SMILES for 1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)cyclohexene is COC(C)C1=CC(C(F)(F)F)CC(C(F)(F)F)C1.
What is the InChIKey of 1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)cyclohexene?
The InChIKey is AFBKUUVATWADJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F6O/c1-6(18-2)7-3-8(10(12,13)14)5-9(4-7)11(15,16)17/h3,6,8-9H,4-5H2,1-2H3.
What are the key properties of 1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)cyclohexene?
1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)cyclohexene has a molecular weight of 276.22 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)cyclohexene is sourced from PubChem (CID 134172337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).