2,3-bis[1-(trifluoromethyl)cyclohexyl]oxirane

C16H22F6O — CID 21447521

IUPAC2,3-bis[1-(trifluoromethyl)cyclohexyl]oxirane
SMILESFC(F)(F)C1(C2OC2C2(C(F)(F)F)CCCCC2)CCCCC1
InChIInChI=1S/C16H22F6O/c17-15(18,19)13(7-3-1-4-8-13)11-12(23-11)14(16(20,21)22)9-5-2-6-10-14/h11-12H,1-10H2
InChIKeyMQJAQWIPGXVPAB-UHFFFAOYSA-N
MW344.34 g/mol
LogP5.78
Rot. Bonds2

About 2,3-bis[1-(trifluoromethyl)cyclohexyl]oxirane

2,3-bis[1-(trifluoromethyl)cyclohexyl]oxirane (PubChem CID 21447521) has the molecular formula C16H22F6O and a molecular weight of 344.34 g/mol. Its IUPAC name is 2,3-bis[1-(trifluoromethyl)cyclohexyl]oxirane.

Molecular Properties

Compound Name2,3-bis[1-(trifluoromethyl)cyclohexyl]oxirane
PubChem CID21447521
Molecular FormulaC16H22F6O
Molecular Weight344.34 g/mol
Exact Mass344.16
IUPAC Name2,3-bis[1-(trifluoromethyl)cyclohexyl]oxirane
SMILESFC(F)(F)C1(C2OC2C2(C(F)(F)F)CCCCC2)CCCCC1
InChIInChI=1S/C16H22F6O/c17-15(18,19)13(7-3-1-4-8-13)11-12(23-11)14(16(20,21)22)9-5-2-6-10-14/h11-12H,1-10H2
InChIKeyMQJAQWIPGXVPAB-UHFFFAOYSA-N
XLogP5.78
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.34
LogP ≤ 55.78
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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Related Compounds

3-(Difluoromethoxy)spiro[5.5]undecane
CID 18710879
2,3-Bis(2-fluorocyclohexyl)oxirane
CID 21447555
(5-Cyclohexyloxy-2,2,3,3-tetrafluoropentyl)cyclohexane
CID 57089438
1-(3-Cyclohexylpropyl)-3-(1,1,2,2-tetrafluoroethoxy)cyclohexane
CID 57198172
1-(5,5-Difluoro-6,6-dimethylheptyl)-1-(propan-2-yloxymethyl)cyclohexane
CID 58275591
[2-(Butan-2-yloxymethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane;1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane
CID 90760835
4-(Difluoromethoxy)spiro[5.5]undecane
CID 141836164
2,3-Bis[3,3,4,4,5,5,5-heptafluoro-2,2-bis(trifluoromethyl)pentyl]oxirane
CID 142428711
2-[3,3,4,4,5,5,5-Heptafluoro-2,2-bis(trifluoromethyl)pentyl]-3-[4,4,4-trifluoro-2,2-bis(trifluoromethyl)butyl]oxirane
CID 154621572
[5-Cyclohexyl-4-ethyl-9-[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]decan-5-yl]cyclohexane
CID 144560577
[1-(1-Cyclohexyl-2,2,2-trifluoroethoxy)-2,2,2-trifluoroethyl]cyclohexane
CID 150785667

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[1-(trifluoromethyl)cyclohexyl]oxirane?
The IUPAC name of 2,3-bis[1-(trifluoromethyl)cyclohexyl]oxirane (CID 21447521) is 2,3-bis[1-(trifluoromethyl)cyclohexyl]oxirane.
What is the SMILES notation for 2,3-bis[1-(trifluoromethyl)cyclohexyl]oxirane?
The canonical SMILES for 2,3-bis[1-(trifluoromethyl)cyclohexyl]oxirane is FC(F)(F)C1(C2OC2C2(C(F)(F)F)CCCCC2)CCCCC1.
What is the InChIKey of 2,3-bis[1-(trifluoromethyl)cyclohexyl]oxirane?
The InChIKey is MQJAQWIPGXVPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F6O/c17-15(18,19)13(7-3-1-4-8-13)11-12(23-11)14(16(20,21)22)9-5-2-6-10-14/h11-12H,1-10H2.
What are the key properties of 2,3-bis[1-(trifluoromethyl)cyclohexyl]oxirane?
2,3-bis[1-(trifluoromethyl)cyclohexyl]oxirane has a molecular weight of 344.34 g/mol, XLogP of 5.78, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[1-(trifluoromethyl)cyclohexyl]oxirane is sourced from PubChem (CID 21447521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).