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

C10H17F2NO3 — CID 156890049

IUPACmethyl 1-amino-4-(2,2-difluoroethoxy)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(N)CCC(OCC(F)F)CC1
InChIInChI=1S/C10H17F2NO3/c1-15-9(14)10(13)4-2-7(3-5-10)16-6-8(11)12/h7-8H,2-6,13H2,1H3
InChIKeySCWHKUDBGIGOMG-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.08
Rot. Bonds4

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

methyl 1-amino-4-(2,2-difluoroethoxy)cyclohexane-1-carboxylate (PubChem CID 156890049) has the molecular formula C10H17F2NO3 and a molecular weight of 237.25 g/mol. Its IUPAC name is methyl 1-amino-4-(2,2-difluoroethoxy)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-amino-4-(2,2-difluoroethoxy)cyclohexane-1-carboxylate
PubChem CID156890049
Molecular FormulaC10H17F2NO3
Molecular Weight237.25 g/mol
Exact Mass237.12
IUPAC Namemethyl 1-amino-4-(2,2-difluoroethoxy)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(N)CCC(OCC(F)F)CC1
InChIInChI=1S/C10H17F2NO3/c1-15-9(14)10(13)4-2-7(3-5-10)16-6-8(11)12/h7-8H,2-6,13H2,1H3
InChIKeySCWHKUDBGIGOMG-UHFFFAOYSA-N
XLogP1.08
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-amino-4-(2,2-difluoroethoxy)cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-amino-4-(2,2-difluoroethoxy)cyclohexane-1-carboxylate (CID 156890049) is methyl 1-amino-4-(2,2-difluoroethoxy)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-amino-4-(2,2-difluoroethoxy)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-amino-4-(2,2-difluoroethoxy)cyclohexane-1-carboxylate is COC(=O)C1(N)CCC(OCC(F)F)CC1.
What is the InChIKey of methyl 1-amino-4-(2,2-difluoroethoxy)cyclohexane-1-carboxylate?
The InChIKey is SCWHKUDBGIGOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F2NO3/c1-15-9(14)10(13)4-2-7(3-5-10)16-6-8(11)12/h7-8H,2-6,13H2,1H3.
What are the key properties of methyl 1-amino-4-(2,2-difluoroethoxy)cyclohexane-1-carboxylate?
methyl 1-amino-4-(2,2-difluoroethoxy)cyclohexane-1-carboxylate has a molecular weight of 237.25 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-amino-4-(2,2-difluoroethoxy)cyclohexane-1-carboxylate is sourced from PubChem (CID 156890049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).