ethyl 4,4-bis[(2,2,2-trifluoroacetyl)oxy]cyclohexane-1-carboxylate

C13H14F6O6 — CID 87700223

IUPACethyl 4,4-bis[(2,2,2-trifluoroacetyl)oxy]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(OC(=O)C(F)(F)F)(OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C13H14F6O6/c1-2-23-8(20)7-3-5-11(6-4-7,24-9(21)12(14,15)16)25-10(22)13(17,18)19/h7H,2-6H2,1H3
InChIKeyRSWDZYJRBPVAHQ-UHFFFAOYSA-N
MW380.24 g/mol
LogP2.65
Rot. Bonds4

About ethyl 4,4-bis[(2,2,2-trifluoroacetyl)oxy]cyclohexane-1-carboxylate

ethyl 4,4-bis[(2,2,2-trifluoroacetyl)oxy]cyclohexane-1-carboxylate (PubChem CID 87700223) has the molecular formula C13H14F6O6 and a molecular weight of 380.24 g/mol. Its IUPAC name is ethyl 4,4-bis[(2,2,2-trifluoroacetyl)oxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4,4-bis[(2,2,2-trifluoroacetyl)oxy]cyclohexane-1-carboxylate
PubChem CID87700223
Molecular FormulaC13H14F6O6
Molecular Weight380.24 g/mol
Exact Mass380.07
IUPAC Nameethyl 4,4-bis[(2,2,2-trifluoroacetyl)oxy]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(OC(=O)C(F)(F)F)(OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C13H14F6O6/c1-2-23-8(20)7-3-5-11(6-4-7,24-9(21)12(14,15)16)25-10(22)13(17,18)19/h7H,2-6H2,1H3
InChIKeyRSWDZYJRBPVAHQ-UHFFFAOYSA-N
XLogP2.65
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.24
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,4-bis[(2,2,2-trifluoroacetyl)oxy]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4,4-bis[(2,2,2-trifluoroacetyl)oxy]cyclohexane-1-carboxylate (CID 87700223) is ethyl 4,4-bis[(2,2,2-trifluoroacetyl)oxy]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4,4-bis[(2,2,2-trifluoroacetyl)oxy]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4,4-bis[(2,2,2-trifluoroacetyl)oxy]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(OC(=O)C(F)(F)F)(OC(=O)C(F)(F)F)CC1.
What is the InChIKey of ethyl 4,4-bis[(2,2,2-trifluoroacetyl)oxy]cyclohexane-1-carboxylate?
The InChIKey is RSWDZYJRBPVAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F6O6/c1-2-23-8(20)7-3-5-11(6-4-7,24-9(21)12(14,15)16)25-10(22)13(17,18)19/h7H,2-6H2,1H3.
What are the key properties of ethyl 4,4-bis[(2,2,2-trifluoroacetyl)oxy]cyclohexane-1-carboxylate?
ethyl 4,4-bis[(2,2,2-trifluoroacetyl)oxy]cyclohexane-1-carboxylate has a molecular weight of 380.24 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4-bis[(2,2,2-trifluoroacetyl)oxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 87700223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).