methyl 3,3-difluoro-4-(methylamino)butanoate

C6H11F2NO2 — CID 105433269

IUPACmethyl 3,3-difluoro-4-(methylamino)butanoate
SMILESCNCC(F)(F)CC(=O)OC
InChIInChI=1S/C6H11F2NO2/c1-9-4-6(7,8)3-5(10)11-2/h9H,3-4H2,1-2H3
InChIKeySMHRJENJPMCDMC-UHFFFAOYSA-N
MW167.16 g/mol
LogP0.40
Rot. Bonds4

About methyl 3,3-difluoro-4-(methylamino)butanoate

methyl 3,3-difluoro-4-(methylamino)butanoate (PubChem CID 105433269) has the molecular formula C6H11F2NO2 and a molecular weight of 167.16 g/mol. Its IUPAC name is methyl 3,3-difluoro-4-(methylamino)butanoate.

Molecular Properties

Compound Namemethyl 3,3-difluoro-4-(methylamino)butanoate
PubChem CID105433269
Molecular FormulaC6H11F2NO2
Molecular Weight167.16 g/mol
Exact Mass167.08
IUPAC Namemethyl 3,3-difluoro-4-(methylamino)butanoate
SMILESCNCC(F)(F)CC(=O)OC
InChIInChI=1S/C6H11F2NO2/c1-9-4-6(7,8)3-5(10)11-2/h9H,3-4H2,1-2H3
InChIKeySMHRJENJPMCDMC-UHFFFAOYSA-N
XLogP0.40
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3,3-difluoro-4-(methylamino)butanoate?
The IUPAC name of methyl 3,3-difluoro-4-(methylamino)butanoate (CID 105433269) is methyl 3,3-difluoro-4-(methylamino)butanoate.
What is the SMILES notation for methyl 3,3-difluoro-4-(methylamino)butanoate?
The canonical SMILES for methyl 3,3-difluoro-4-(methylamino)butanoate is CNCC(F)(F)CC(=O)OC.
What is the InChIKey of methyl 3,3-difluoro-4-(methylamino)butanoate?
The InChIKey is SMHRJENJPMCDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F2NO2/c1-9-4-6(7,8)3-5(10)11-2/h9H,3-4H2,1-2H3.
What are the key properties of methyl 3,3-difluoro-4-(methylamino)butanoate?
methyl 3,3-difluoro-4-(methylamino)butanoate has a molecular weight of 167.16 g/mol, XLogP of 0.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-difluoro-4-(methylamino)butanoate is sourced from PubChem (CID 105433269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).