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

C11H16F3NO3 — CID 4181663

IUPACethyl 4-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(NC(=O)C(F)(F)F)CC1
InChIInChI=1S/C11H16F3NO3/c1-2-18-9(16)7-3-5-8(6-4-7)15-10(17)11(12,13)14/h7-8H,2-6H2,1H3,(H,15,17)
InChIKeyWGOBMUIAZACKOO-UHFFFAOYSA-N
MW267.25 g/mol
LogP1.79
Rot. Bonds3

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

ethyl 4-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylate (PubChem CID 4181663) has the molecular formula C11H16F3NO3 and a molecular weight of 267.25 g/mol. Its IUPAC name is ethyl 4-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylate
PubChem CID4181663
Molecular FormulaC11H16F3NO3
Molecular Weight267.25 g/mol
Exact Mass267.11
IUPAC Nameethyl 4-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(NC(=O)C(F)(F)F)CC1
InChIInChI=1S/C11H16F3NO3/c1-2-18-9(16)7-3-5-8(6-4-7)15-10(17)11(12,13)14/h7-8H,2-6H2,1H3,(H,15,17)
InChIKeyWGOBMUIAZACKOO-UHFFFAOYSA-N
XLogP1.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylate (CID 4181663) is ethyl 4-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(NC(=O)C(F)(F)F)CC1.
What is the InChIKey of ethyl 4-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylate?
The InChIKey is WGOBMUIAZACKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NO3/c1-2-18-9(16)7-3-5-8(6-4-7)15-10(17)11(12,13)14/h7-8H,2-6H2,1H3,(H,15,17).
What are the key properties of ethyl 4-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylate?
ethyl 4-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylate has a molecular weight of 267.25 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 4181663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).