ethyl 2-(4,4-difluorocyclohexyl)-N-ethoxycarbonylethanimidate

C13H21F2NO3 — CID 167496195

IUPACethyl 2-(4,4-difluorocyclohexyl)-N-ethoxycarbonylethanimidate
SMILESCCOC(=O)N=C(CC1CCC(F)(F)CC1)OCC
InChIInChI=1S/C13H21F2NO3/c1-3-18-11(16-12(17)19-4-2)9-10-5-7-13(14,15)8-6-10/h10H,3-9H2,1-2H3
InChIKeyJIZBHKJVOBVLQW-UHFFFAOYSA-N
MW277.31 g/mol
LogP3.79
Rot. Bonds4

About ethyl 2-(4,4-difluorocyclohexyl)-N-ethoxycarbonylethanimidate

ethyl 2-(4,4-difluorocyclohexyl)-N-ethoxycarbonylethanimidate (PubChem CID 167496195) has the molecular formula C13H21F2NO3 and a molecular weight of 277.31 g/mol. Its IUPAC name is ethyl 2-(4,4-difluorocyclohexyl)-N-ethoxycarbonylethanimidate.

Molecular Properties

Compound Nameethyl 2-(4,4-difluorocyclohexyl)-N-ethoxycarbonylethanimidate
PubChem CID167496195
Molecular FormulaC13H21F2NO3
Molecular Weight277.31 g/mol
Exact Mass277.15
IUPAC Nameethyl 2-(4,4-difluorocyclohexyl)-N-ethoxycarbonylethanimidate
SMILESCCOC(=O)N=C(CC1CCC(F)(F)CC1)OCC
InChIInChI=1S/C13H21F2NO3/c1-3-18-11(16-12(17)19-4-2)9-10-5-7-13(14,15)8-6-10/h10H,3-9H2,1-2H3
InChIKeyJIZBHKJVOBVLQW-UHFFFAOYSA-N
XLogP3.79
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4,4-difluorocyclohexyl)-N-ethoxycarbonylethanimidate?
The IUPAC name of ethyl 2-(4,4-difluorocyclohexyl)-N-ethoxycarbonylethanimidate (CID 167496195) is ethyl 2-(4,4-difluorocyclohexyl)-N-ethoxycarbonylethanimidate.
What is the SMILES notation for ethyl 2-(4,4-difluorocyclohexyl)-N-ethoxycarbonylethanimidate?
The canonical SMILES for ethyl 2-(4,4-difluorocyclohexyl)-N-ethoxycarbonylethanimidate is CCOC(=O)N=C(CC1CCC(F)(F)CC1)OCC.
What is the InChIKey of ethyl 2-(4,4-difluorocyclohexyl)-N-ethoxycarbonylethanimidate?
The InChIKey is JIZBHKJVOBVLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2NO3/c1-3-18-11(16-12(17)19-4-2)9-10-5-7-13(14,15)8-6-10/h10H,3-9H2,1-2H3.
What are the key properties of ethyl 2-(4,4-difluorocyclohexyl)-N-ethoxycarbonylethanimidate?
ethyl 2-(4,4-difluorocyclohexyl)-N-ethoxycarbonylethanimidate has a molecular weight of 277.31 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,4-difluorocyclohexyl)-N-ethoxycarbonylethanimidate is sourced from PubChem (CID 167496195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).