2-[5-methyl-4-[(E)-2-(4-methylcyclohexyl)ethenyl]-2,3-bis(trifluoromethyl)phenyl]oxirane

C20H22F6O — CID 89227304

IUPAC2-[5-methyl-4-[(E)-2-(4-methylcyclohexyl)ethenyl]-2,3-bis(trifluoromethyl)phenyl]oxirane
SMILESCc1cc(C2CO2)c(C(F)(F)F)c(C(F)(F)F)c1/C=C/C1CCC(C)CC1
InChIInChI=1S/C20H22F6O/c1-11-3-5-13(6-4-11)7-8-14-12(2)9-15(16-10-27-16)18(20(24,25)26)17(14)19(21,22)23/h7-9,11,13,16H,3-6,10H2,1-2H3/b8-7+
InChIKeyJPOOQQNRLFNMHX-BQYQJAHWSA-N
MW392.38 g/mol
LogP6.94
Rot. Bonds3

About 2-[5-methyl-4-[(E)-2-(4-methylcyclohexyl)ethenyl]-2,3-bis(trifluoromethyl)phenyl]oxirane

2-[5-methyl-4-[(E)-2-(4-methylcyclohexyl)ethenyl]-2,3-bis(trifluoromethyl)phenyl]oxirane (PubChem CID 89227304) has the molecular formula C20H22F6O and a molecular weight of 392.38 g/mol. Its IUPAC name is 2-[5-methyl-4-[(E)-2-(4-methylcyclohexyl)ethenyl]-2,3-bis(trifluoromethyl)phenyl]oxirane.

Molecular Properties

Compound Name2-[5-methyl-4-[(E)-2-(4-methylcyclohexyl)ethenyl]-2,3-bis(trifluoromethyl)phenyl]oxirane
PubChem CID89227304
Molecular FormulaC20H22F6O
Molecular Weight392.38 g/mol
Exact Mass392.16
IUPAC Name2-[5-methyl-4-[(E)-2-(4-methylcyclohexyl)ethenyl]-2,3-bis(trifluoromethyl)phenyl]oxirane
SMILESCc1cc(C2CO2)c(C(F)(F)F)c(C(F)(F)F)c1/C=C/C1CCC(C)CC1
InChIInChI=1S/C20H22F6O/c1-11-3-5-13(6-4-11)7-8-14-12(2)9-15(16-10-27-16)18(20(24,25)26)17(14)19(21,22)23/h7-9,11,13,16H,3-6,10H2,1-2H3/b8-7+
InChIKeyJPOOQQNRLFNMHX-BQYQJAHWSA-N
XLogP6.94
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.38
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-4-[(E)-2-(4-methylcyclohexyl)ethenyl]-2,3-bis(trifluoromethyl)phenyl]oxirane?
The IUPAC name of 2-[5-methyl-4-[(E)-2-(4-methylcyclohexyl)ethenyl]-2,3-bis(trifluoromethyl)phenyl]oxirane (CID 89227304) is 2-[5-methyl-4-[(E)-2-(4-methylcyclohexyl)ethenyl]-2,3-bis(trifluoromethyl)phenyl]oxirane.
What is the SMILES notation for 2-[5-methyl-4-[(E)-2-(4-methylcyclohexyl)ethenyl]-2,3-bis(trifluoromethyl)phenyl]oxirane?
The canonical SMILES for 2-[5-methyl-4-[(E)-2-(4-methylcyclohexyl)ethenyl]-2,3-bis(trifluoromethyl)phenyl]oxirane is Cc1cc(C2CO2)c(C(F)(F)F)c(C(F)(F)F)c1/C=C/C1CCC(C)CC1.
What is the InChIKey of 2-[5-methyl-4-[(E)-2-(4-methylcyclohexyl)ethenyl]-2,3-bis(trifluoromethyl)phenyl]oxirane?
The InChIKey is JPOOQQNRLFNMHX-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H22F6O/c1-11-3-5-13(6-4-11)7-8-14-12(2)9-15(16-10-27-16)18(20(24,25)26)17(14)19(21,22)23/h7-9,11,13,16H,3-6,10H2,1-2H3/b8-7+.
What are the key properties of 2-[5-methyl-4-[(E)-2-(4-methylcyclohexyl)ethenyl]-2,3-bis(trifluoromethyl)phenyl]oxirane?
2-[5-methyl-4-[(E)-2-(4-methylcyclohexyl)ethenyl]-2,3-bis(trifluoromethyl)phenyl]oxirane has a molecular weight of 392.38 g/mol, XLogP of 6.94, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-4-[(E)-2-(4-methylcyclohexyl)ethenyl]-2,3-bis(trifluoromethyl)phenyl]oxirane is sourced from PubChem (CID 89227304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).