5-(1-methylcyclohexyl)-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one

C12H14F6O3 — CID 54444127

IUPAC5-(1-methylcyclohexyl)-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one
SMILESCC1(C2OC(C(F)(F)F)(C(F)(F)F)OC2=O)CCCCC1
InChIInChI=1S/C12H14F6O3/c1-9(5-3-2-4-6-9)7-8(19)21-10(20-7,11(13,14)15)12(16,17)18/h7H,2-6H2,1H3
InChIKeyWQGULBSEDDUMGK-UHFFFAOYSA-N
MW320.23 g/mol
LogP3.72
Rot. Bonds1

About 5-(1-methylcyclohexyl)-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one

5-(1-methylcyclohexyl)-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one (PubChem CID 54444127) has the molecular formula C12H14F6O3 and a molecular weight of 320.23 g/mol. Its IUPAC name is 5-(1-methylcyclohexyl)-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one.

Molecular Properties

Compound Name5-(1-methylcyclohexyl)-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one
PubChem CID54444127
Molecular FormulaC12H14F6O3
Molecular Weight320.23 g/mol
Exact Mass320.08
IUPAC Name5-(1-methylcyclohexyl)-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one
SMILESCC1(C2OC(C(F)(F)F)(C(F)(F)F)OC2=O)CCCCC1
InChIInChI=1S/C12H14F6O3/c1-9(5-3-2-4-6-9)7-8(19)21-10(20-7,11(13,14)15)12(16,17)18/h7H,2-6H2,1H3
InChIKeyWQGULBSEDDUMGK-UHFFFAOYSA-N
XLogP3.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(1-methylcyclohexyl)-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one?
The IUPAC name of 5-(1-methylcyclohexyl)-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one (CID 54444127) is 5-(1-methylcyclohexyl)-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one.
What is the SMILES notation for 5-(1-methylcyclohexyl)-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one?
The canonical SMILES for 5-(1-methylcyclohexyl)-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one is CC1(C2OC(C(F)(F)F)(C(F)(F)F)OC2=O)CCCCC1.
What is the InChIKey of 5-(1-methylcyclohexyl)-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one?
The InChIKey is WQGULBSEDDUMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F6O3/c1-9(5-3-2-4-6-9)7-8(19)21-10(20-7,11(13,14)15)12(16,17)18/h7H,2-6H2,1H3.
What are the key properties of 5-(1-methylcyclohexyl)-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one?
5-(1-methylcyclohexyl)-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one has a molecular weight of 320.23 g/mol, XLogP of 3.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylcyclohexyl)-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one is sourced from PubChem (CID 54444127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).