methyl 2-amino-2-cyclohexyl-3,3-difluorobutanoate

C11H19F2NO2 — CID 105496041

IUPACmethyl 2-amino-2-cyclohexyl-3,3-difluorobutanoate
SMILESCOC(=O)C(N)(C1CCCCC1)C(C)(F)F
InChIInChI=1S/C11H19F2NO2/c1-10(12,13)11(14,9(15)16-2)8-6-4-3-5-7-8/h8H,3-7,14H2,1-2H3
InChIKeyBXHKEVNWKSCLIB-UHFFFAOYSA-N
MW235.27 g/mol
LogP2.09
Rot. Bonds3

About methyl 2-amino-2-cyclohexyl-3,3-difluorobutanoate

methyl 2-amino-2-cyclohexyl-3,3-difluorobutanoate (PubChem CID 105496041) has the molecular formula C11H19F2NO2 and a molecular weight of 235.27 g/mol. Its IUPAC name is methyl 2-amino-2-cyclohexyl-3,3-difluorobutanoate.

Molecular Properties

Compound Namemethyl 2-amino-2-cyclohexyl-3,3-difluorobutanoate
PubChem CID105496041
Molecular FormulaC11H19F2NO2
Molecular Weight235.27 g/mol
Exact Mass235.14
IUPAC Namemethyl 2-amino-2-cyclohexyl-3,3-difluorobutanoate
SMILESCOC(=O)C(N)(C1CCCCC1)C(C)(F)F
InChIInChI=1S/C11H19F2NO2/c1-10(12,13)11(14,9(15)16-2)8-6-4-3-5-7-8/h8H,3-7,14H2,1-2H3
InChIKeyBXHKEVNWKSCLIB-UHFFFAOYSA-N
XLogP2.09
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.27
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-2-cyclohexyl-3,3-difluorobutanoate?
The IUPAC name of methyl 2-amino-2-cyclohexyl-3,3-difluorobutanoate (CID 105496041) is methyl 2-amino-2-cyclohexyl-3,3-difluorobutanoate.
What is the SMILES notation for methyl 2-amino-2-cyclohexyl-3,3-difluorobutanoate?
The canonical SMILES for methyl 2-amino-2-cyclohexyl-3,3-difluorobutanoate is COC(=O)C(N)(C1CCCCC1)C(C)(F)F.
What is the InChIKey of methyl 2-amino-2-cyclohexyl-3,3-difluorobutanoate?
The InChIKey is BXHKEVNWKSCLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2NO2/c1-10(12,13)11(14,9(15)16-2)8-6-4-3-5-7-8/h8H,3-7,14H2,1-2H3.
What are the key properties of methyl 2-amino-2-cyclohexyl-3,3-difluorobutanoate?
methyl 2-amino-2-cyclohexyl-3,3-difluorobutanoate has a molecular weight of 235.27 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-2-cyclohexyl-3,3-difluorobutanoate is sourced from PubChem (CID 105496041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).