methyl 1-amino-4,4-difluorocyclohexane-1-carboxylate

C8H13F2NO2 — CID 59718808

IUPACmethyl 1-amino-4,4-difluorocyclohexane-1-carboxylate
SMILESCOC(=O)C1(N)CCC(F)(F)CC1
InChIInChI=1S/C8H13F2NO2/c1-13-6(12)7(11)2-4-8(9,10)5-3-7/h2-5,11H2,1H3
InChIKeyMXZJFANNNXYGJK-UHFFFAOYSA-N
MW193.19 g/mol
LogP1.07
Rot. Bonds1

About methyl 1-amino-4,4-difluorocyclohexane-1-carboxylate

methyl 1-amino-4,4-difluorocyclohexane-1-carboxylate (PubChem CID 59718808) has the molecular formula C8H13F2NO2 and a molecular weight of 193.19 g/mol. Its IUPAC name is methyl 1-amino-4,4-difluorocyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-amino-4,4-difluorocyclohexane-1-carboxylate
PubChem CID59718808
Molecular FormulaC8H13F2NO2
Molecular Weight193.19 g/mol
Exact Mass193.09
IUPAC Namemethyl 1-amino-4,4-difluorocyclohexane-1-carboxylate
SMILESCOC(=O)C1(N)CCC(F)(F)CC1
InChIInChI=1S/C8H13F2NO2/c1-13-6(12)7(11)2-4-8(9,10)5-3-7/h2-5,11H2,1H3
InChIKeyMXZJFANNNXYGJK-UHFFFAOYSA-N
XLogP1.07
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.19
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-amino-4,4-difluorocyclohexane-1-carboxylate?
The IUPAC name of methyl 1-amino-4,4-difluorocyclohexane-1-carboxylate (CID 59718808) is methyl 1-amino-4,4-difluorocyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-amino-4,4-difluorocyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-amino-4,4-difluorocyclohexane-1-carboxylate is COC(=O)C1(N)CCC(F)(F)CC1.
What is the InChIKey of methyl 1-amino-4,4-difluorocyclohexane-1-carboxylate?
The InChIKey is MXZJFANNNXYGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2NO2/c1-13-6(12)7(11)2-4-8(9,10)5-3-7/h2-5,11H2,1H3.
What are the key properties of methyl 1-amino-4,4-difluorocyclohexane-1-carboxylate?
methyl 1-amino-4,4-difluorocyclohexane-1-carboxylate has a molecular weight of 193.19 g/mol, XLogP of 1.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-amino-4,4-difluorocyclohexane-1-carboxylate is sourced from PubChem (CID 59718808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).