methyl 4-(2,2-difluoroethoxy)-1-(methylamino)cyclohexane-1-carboxylate

C11H19F2NO3 — CID 166800287

IUPACmethyl 4-(2,2-difluoroethoxy)-1-(methylamino)cyclohexane-1-carboxylate
SMILESCNC1(C(=O)OC)CCC(OCC(F)F)CC1
InChIInChI=1S/C11H19F2NO3/c1-14-11(10(15)16-2)5-3-8(4-6-11)17-7-9(12)13/h8-9,14H,3-7H2,1-2H3
InChIKeyMXVGDKRRWMIKAN-UHFFFAOYSA-N
MW251.27 g/mol
LogP1.34
Rot. Bonds5

About methyl 4-(2,2-difluoroethoxy)-1-(methylamino)cyclohexane-1-carboxylate

methyl 4-(2,2-difluoroethoxy)-1-(methylamino)cyclohexane-1-carboxylate (PubChem CID 166800287) has the molecular formula C11H19F2NO3 and a molecular weight of 251.27 g/mol. Its IUPAC name is methyl 4-(2,2-difluoroethoxy)-1-(methylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2,2-difluoroethoxy)-1-(methylamino)cyclohexane-1-carboxylate
PubChem CID166800287
Molecular FormulaC11H19F2NO3
Molecular Weight251.27 g/mol
Exact Mass251.13
IUPAC Namemethyl 4-(2,2-difluoroethoxy)-1-(methylamino)cyclohexane-1-carboxylate
SMILESCNC1(C(=O)OC)CCC(OCC(F)F)CC1
InChIInChI=1S/C11H19F2NO3/c1-14-11(10(15)16-2)5-3-8(4-6-11)17-7-9(12)13/h8-9,14H,3-7H2,1-2H3
InChIKeyMXVGDKRRWMIKAN-UHFFFAOYSA-N
XLogP1.34
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,2-difluoroethoxy)-1-(methylamino)cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-(2,2-difluoroethoxy)-1-(methylamino)cyclohexane-1-carboxylate (CID 166800287) is methyl 4-(2,2-difluoroethoxy)-1-(methylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-(2,2-difluoroethoxy)-1-(methylamino)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-(2,2-difluoroethoxy)-1-(methylamino)cyclohexane-1-carboxylate is CNC1(C(=O)OC)CCC(OCC(F)F)CC1.
What is the InChIKey of methyl 4-(2,2-difluoroethoxy)-1-(methylamino)cyclohexane-1-carboxylate?
The InChIKey is MXVGDKRRWMIKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2NO3/c1-14-11(10(15)16-2)5-3-8(4-6-11)17-7-9(12)13/h8-9,14H,3-7H2,1-2H3.
What are the key properties of methyl 4-(2,2-difluoroethoxy)-1-(methylamino)cyclohexane-1-carboxylate?
methyl 4-(2,2-difluoroethoxy)-1-(methylamino)cyclohexane-1-carboxylate has a molecular weight of 251.27 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,2-difluoroethoxy)-1-(methylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 166800287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).