ethyl 4,4-difluoro-1-(4-methylimidazol-1-yl)cyclohexane-1-carboxylate

C13H18F2N2O2 — CID 86716190

IUPACethyl 4,4-difluoro-1-(4-methylimidazol-1-yl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(n2cnc(C)c2)CCC(F)(F)CC1
InChIInChI=1S/C13H18F2N2O2/c1-3-19-11(18)12(17-8-10(2)16-9-17)4-6-13(14,15)7-5-12/h8-9H,3-7H2,1-2H3
InChIKeyWQCICIKMDVFIJF-UHFFFAOYSA-N
MW272.29 g/mol
LogP2.66
Rot. Bonds3

About ethyl 4,4-difluoro-1-(4-methylimidazol-1-yl)cyclohexane-1-carboxylate

ethyl 4,4-difluoro-1-(4-methylimidazol-1-yl)cyclohexane-1-carboxylate (PubChem CID 86716190) has the molecular formula C13H18F2N2O2 and a molecular weight of 272.29 g/mol. Its IUPAC name is ethyl 4,4-difluoro-1-(4-methylimidazol-1-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4,4-difluoro-1-(4-methylimidazol-1-yl)cyclohexane-1-carboxylate
PubChem CID86716190
Molecular FormulaC13H18F2N2O2
Molecular Weight272.29 g/mol
Exact Mass272.13
IUPAC Nameethyl 4,4-difluoro-1-(4-methylimidazol-1-yl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(n2cnc(C)c2)CCC(F)(F)CC1
InChIInChI=1S/C13H18F2N2O2/c1-3-19-11(18)12(17-8-10(2)16-9-17)4-6-13(14,15)7-5-12/h8-9H,3-7H2,1-2H3
InChIKeyWQCICIKMDVFIJF-UHFFFAOYSA-N
XLogP2.66
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,4-difluoro-1-(4-methylimidazol-1-yl)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4,4-difluoro-1-(4-methylimidazol-1-yl)cyclohexane-1-carboxylate (CID 86716190) is ethyl 4,4-difluoro-1-(4-methylimidazol-1-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4,4-difluoro-1-(4-methylimidazol-1-yl)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4,4-difluoro-1-(4-methylimidazol-1-yl)cyclohexane-1-carboxylate is CCOC(=O)C1(n2cnc(C)c2)CCC(F)(F)CC1.
What is the InChIKey of ethyl 4,4-difluoro-1-(4-methylimidazol-1-yl)cyclohexane-1-carboxylate?
The InChIKey is WQCICIKMDVFIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O2/c1-3-19-11(18)12(17-8-10(2)16-9-17)4-6-13(14,15)7-5-12/h8-9H,3-7H2,1-2H3.
What are the key properties of ethyl 4,4-difluoro-1-(4-methylimidazol-1-yl)cyclohexane-1-carboxylate?
ethyl 4,4-difluoro-1-(4-methylimidazol-1-yl)cyclohexane-1-carboxylate has a molecular weight of 272.29 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4-difluoro-1-(4-methylimidazol-1-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 86716190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).