ethyl 4-(3,3,3-trifluoro-2-methylpropanoyl)oxycyclohexane-1-carboxylate

C13H19F3O4 — CID 118531078

IUPACethyl 4-(3,3,3-trifluoro-2-methylpropanoyl)oxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(OC(=O)C(C)C(F)(F)F)CC1
InChIInChI=1S/C13H19F3O4/c1-3-19-12(18)9-4-6-10(7-5-9)20-11(17)8(2)13(14,15)16/h8-10H,3-7H2,1-2H3
InChIKeyXOIJBUSCRBWVTP-UHFFFAOYSA-N
MW296.29 g/mol
LogP2.85
Rot. Bonds4

About ethyl 4-(3,3,3-trifluoro-2-methylpropanoyl)oxycyclohexane-1-carboxylate

ethyl 4-(3,3,3-trifluoro-2-methylpropanoyl)oxycyclohexane-1-carboxylate (PubChem CID 118531078) has the molecular formula C13H19F3O4 and a molecular weight of 296.29 g/mol. Its IUPAC name is ethyl 4-(3,3,3-trifluoro-2-methylpropanoyl)oxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3,3,3-trifluoro-2-methylpropanoyl)oxycyclohexane-1-carboxylate
PubChem CID118531078
Molecular FormulaC13H19F3O4
Molecular Weight296.29 g/mol
Exact Mass296.12
IUPAC Nameethyl 4-(3,3,3-trifluoro-2-methylpropanoyl)oxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(OC(=O)C(C)C(F)(F)F)CC1
InChIInChI=1S/C13H19F3O4/c1-3-19-12(18)9-4-6-10(7-5-9)20-11(17)8(2)13(14,15)16/h8-10H,3-7H2,1-2H3
InChIKeyXOIJBUSCRBWVTP-UHFFFAOYSA-N
XLogP2.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,3,3-trifluoro-2-methylpropanoyl)oxycyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-(3,3,3-trifluoro-2-methylpropanoyl)oxycyclohexane-1-carboxylate (CID 118531078) is ethyl 4-(3,3,3-trifluoro-2-methylpropanoyl)oxycyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-(3,3,3-trifluoro-2-methylpropanoyl)oxycyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-(3,3,3-trifluoro-2-methylpropanoyl)oxycyclohexane-1-carboxylate is CCOC(=O)C1CCC(OC(=O)C(C)C(F)(F)F)CC1.
What is the InChIKey of ethyl 4-(3,3,3-trifluoro-2-methylpropanoyl)oxycyclohexane-1-carboxylate?
The InChIKey is XOIJBUSCRBWVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3O4/c1-3-19-12(18)9-4-6-10(7-5-9)20-11(17)8(2)13(14,15)16/h8-10H,3-7H2,1-2H3.
What are the key properties of ethyl 4-(3,3,3-trifluoro-2-methylpropanoyl)oxycyclohexane-1-carboxylate?
ethyl 4-(3,3,3-trifluoro-2-methylpropanoyl)oxycyclohexane-1-carboxylate has a molecular weight of 296.29 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,3,3-trifluoro-2-methylpropanoyl)oxycyclohexane-1-carboxylate is sourced from PubChem (CID 118531078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).