methyl 3-amino-2,2-difluorododecanoate

C13H25F2NO2 — CID 101045440

IUPACmethyl 3-amino-2,2-difluorododecanoate
SMILESCCCCCCCCCC(N)C(F)(F)C(=O)OC
InChIInChI=1S/C13H25F2NO2/c1-3-4-5-6-7-8-9-10-11(16)13(14,15)12(17)18-2/h11H,3-10,16H2,1-2H3
InChIKeyISOWEQZBIGJMHX-UHFFFAOYSA-N
MW265.34 g/mol
LogP3.26
Rot. Bonds10

About methyl 3-amino-2,2-difluorododecanoate

methyl 3-amino-2,2-difluorododecanoate (PubChem CID 101045440) has the molecular formula C13H25F2NO2 and a molecular weight of 265.34 g/mol. Its IUPAC name is methyl 3-amino-2,2-difluorododecanoate.

Molecular Properties

Compound Namemethyl 3-amino-2,2-difluorododecanoate
PubChem CID101045440
Molecular FormulaC13H25F2NO2
Molecular Weight265.34 g/mol
Exact Mass265.19
IUPAC Namemethyl 3-amino-2,2-difluorododecanoate
SMILESCCCCCCCCCC(N)C(F)(F)C(=O)OC
InChIInChI=1S/C13H25F2NO2/c1-3-4-5-6-7-8-9-10-11(16)13(14,15)12(17)18-2/h11H,3-10,16H2,1-2H3
InChIKeyISOWEQZBIGJMHX-UHFFFAOYSA-N
XLogP3.26
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2,2-difluorododecanoate?
The IUPAC name of methyl 3-amino-2,2-difluorododecanoate (CID 101045440) is methyl 3-amino-2,2-difluorododecanoate.
What is the SMILES notation for methyl 3-amino-2,2-difluorododecanoate?
The canonical SMILES for methyl 3-amino-2,2-difluorododecanoate is CCCCCCCCCC(N)C(F)(F)C(=O)OC.
What is the InChIKey of methyl 3-amino-2,2-difluorododecanoate?
The InChIKey is ISOWEQZBIGJMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F2NO2/c1-3-4-5-6-7-8-9-10-11(16)13(14,15)12(17)18-2/h11H,3-10,16H2,1-2H3.
What are the key properties of methyl 3-amino-2,2-difluorododecanoate?
methyl 3-amino-2,2-difluorododecanoate has a molecular weight of 265.34 g/mol, XLogP of 3.26, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2,2-difluorododecanoate is sourced from PubChem (CID 101045440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).