2,2,2-trifluoroethyl 1-(2,2-dimethylbutanoyloxy)cyclohexane-1-carboxylate

C15H23F3O4 — CID 165109529

IUPAC2,2,2-trifluoroethyl 1-(2,2-dimethylbutanoyloxy)cyclohexane-1-carboxylate
SMILESCCC(C)(C)C(=O)OC1(C(=O)OCC(F)(F)F)CCCCC1
InChIInChI=1S/C15H23F3O4/c1-4-13(2,3)11(19)22-14(8-6-5-7-9-14)12(20)21-10-15(16,17)18/h4-10H2,1-3H3
InChIKeyQBOSMKSXVDCIBK-UHFFFAOYSA-N
MW324.34 g/mol
LogP3.77
Rot. Bonds5

About 2,2,2-trifluoroethyl 1-(2,2-dimethylbutanoyloxy)cyclohexane-1-carboxylate

2,2,2-trifluoroethyl 1-(2,2-dimethylbutanoyloxy)cyclohexane-1-carboxylate (PubChem CID 165109529) has the molecular formula C15H23F3O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 1-(2,2-dimethylbutanoyloxy)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 1-(2,2-dimethylbutanoyloxy)cyclohexane-1-carboxylate
PubChem CID165109529
Molecular FormulaC15H23F3O4
Molecular Weight324.34 g/mol
Exact Mass324.15
IUPAC Name2,2,2-trifluoroethyl 1-(2,2-dimethylbutanoyloxy)cyclohexane-1-carboxylate
SMILESCCC(C)(C)C(=O)OC1(C(=O)OCC(F)(F)F)CCCCC1
InChIInChI=1S/C15H23F3O4/c1-4-13(2,3)11(19)22-14(8-6-5-7-9-14)12(20)21-10-15(16,17)18/h4-10H2,1-3H3
InChIKeyQBOSMKSXVDCIBK-UHFFFAOYSA-N
XLogP3.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 1-(2,2-dimethylbutanoyloxy)cyclohexane-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 1-(2,2-dimethylbutanoyloxy)cyclohexane-1-carboxylate (CID 165109529) is 2,2,2-trifluoroethyl 1-(2,2-dimethylbutanoyloxy)cyclohexane-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 1-(2,2-dimethylbutanoyloxy)cyclohexane-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 1-(2,2-dimethylbutanoyloxy)cyclohexane-1-carboxylate is CCC(C)(C)C(=O)OC1(C(=O)OCC(F)(F)F)CCCCC1.
What is the InChIKey of 2,2,2-trifluoroethyl 1-(2,2-dimethylbutanoyloxy)cyclohexane-1-carboxylate?
The InChIKey is QBOSMKSXVDCIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3O4/c1-4-13(2,3)11(19)22-14(8-6-5-7-9-14)12(20)21-10-15(16,17)18/h4-10H2,1-3H3.
What are the key properties of 2,2,2-trifluoroethyl 1-(2,2-dimethylbutanoyloxy)cyclohexane-1-carboxylate?
2,2,2-trifluoroethyl 1-(2,2-dimethylbutanoyloxy)cyclohexane-1-carboxylate has a molecular weight of 324.34 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 1-(2,2-dimethylbutanoyloxy)cyclohexane-1-carboxylate is sourced from PubChem (CID 165109529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).