4,4-difluoro-2-(methylaminomethyl)butanoic acid

C6H11F2NO2 — CID 162686875

IUPAC4,4-difluoro-2-(methylaminomethyl)butanoic acid
SMILESCNCC(CC(F)F)C(=O)O
InChIInChI=1S/C6H11F2NO2/c1-9-3-4(6(10)11)2-5(7)8/h4-5,9H,2-3H2,1H3,(H,10,11)
InChIKeyNIQMTSITEVPYQP-UHFFFAOYSA-N
MW167.16 g/mol
LogP0.56
Rot. Bonds5

About 4,4-difluoro-2-(methylaminomethyl)butanoic acid

4,4-difluoro-2-(methylaminomethyl)butanoic acid (PubChem CID 162686875) has the molecular formula C6H11F2NO2 and a molecular weight of 167.16 g/mol. Its IUPAC name is 4,4-difluoro-2-(methylaminomethyl)butanoic acid.

Molecular Properties

Compound Name4,4-difluoro-2-(methylaminomethyl)butanoic acid
PubChem CID162686875
Molecular FormulaC6H11F2NO2
Molecular Weight167.16 g/mol
Exact Mass167.08
IUPAC Name4,4-difluoro-2-(methylaminomethyl)butanoic acid
SMILESCNCC(CC(F)F)C(=O)O
InChIInChI=1S/C6H11F2NO2/c1-9-3-4(6(10)11)2-5(7)8/h4-5,9H,2-3H2,1H3,(H,10,11)
InChIKeyNIQMTSITEVPYQP-UHFFFAOYSA-N
XLogP0.56
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-2-(methylaminomethyl)butanoic acid?
The IUPAC name of 4,4-difluoro-2-(methylaminomethyl)butanoic acid (CID 162686875) is 4,4-difluoro-2-(methylaminomethyl)butanoic acid.
What is the SMILES notation for 4,4-difluoro-2-(methylaminomethyl)butanoic acid?
The canonical SMILES for 4,4-difluoro-2-(methylaminomethyl)butanoic acid is CNCC(CC(F)F)C(=O)O.
What is the InChIKey of 4,4-difluoro-2-(methylaminomethyl)butanoic acid?
The InChIKey is NIQMTSITEVPYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F2NO2/c1-9-3-4(6(10)11)2-5(7)8/h4-5,9H,2-3H2,1H3,(H,10,11).
What are the key properties of 4,4-difluoro-2-(methylaminomethyl)butanoic acid?
4,4-difluoro-2-(methylaminomethyl)butanoic acid has a molecular weight of 167.16 g/mol, XLogP of 0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-2-(methylaminomethyl)butanoic acid is sourced from PubChem (CID 162686875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).