2-(aminomethyl)-4,4-difluoro-2-methylbutanoic acid

C6H11F2NO2 — CID 106487126

IUPAC2-(aminomethyl)-4,4-difluoro-2-methylbutanoic acid
SMILESCC(CN)(CC(F)F)C(=O)O
InChIInChI=1S/C6H11F2NO2/c1-6(3-9,5(10)11)2-4(7)8/h4H,2-3,9H2,1H3,(H,10,11)
InChIKeyYWVPYXAIKXHIBH-UHFFFAOYSA-N
MW167.16 g/mol
LogP0.69
Rot. Bonds4

About 2-(aminomethyl)-4,4-difluoro-2-methylbutanoic acid

2-(aminomethyl)-4,4-difluoro-2-methylbutanoic acid (PubChem CID 106487126) has the molecular formula C6H11F2NO2 and a molecular weight of 167.16 g/mol. Its IUPAC name is 2-(aminomethyl)-4,4-difluoro-2-methylbutanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-4,4-difluoro-2-methylbutanoic acid
PubChem CID106487126
Molecular FormulaC6H11F2NO2
Molecular Weight167.16 g/mol
Exact Mass167.08
IUPAC Name2-(aminomethyl)-4,4-difluoro-2-methylbutanoic acid
SMILESCC(CN)(CC(F)F)C(=O)O
InChIInChI=1S/C6H11F2NO2/c1-6(3-9,5(10)11)2-4(7)8/h4H,2-3,9H2,1H3,(H,10,11)
InChIKeyYWVPYXAIKXHIBH-UHFFFAOYSA-N
XLogP0.69
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-4,4-difluoro-2-methylbutanoic acid?
The IUPAC name of 2-(aminomethyl)-4,4-difluoro-2-methylbutanoic acid (CID 106487126) is 2-(aminomethyl)-4,4-difluoro-2-methylbutanoic acid.
What is the SMILES notation for 2-(aminomethyl)-4,4-difluoro-2-methylbutanoic acid?
The canonical SMILES for 2-(aminomethyl)-4,4-difluoro-2-methylbutanoic acid is CC(CN)(CC(F)F)C(=O)O.
What is the InChIKey of 2-(aminomethyl)-4,4-difluoro-2-methylbutanoic acid?
The InChIKey is YWVPYXAIKXHIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F2NO2/c1-6(3-9,5(10)11)2-4(7)8/h4H,2-3,9H2,1H3,(H,10,11).
What are the key properties of 2-(aminomethyl)-4,4-difluoro-2-methylbutanoic acid?
2-(aminomethyl)-4,4-difluoro-2-methylbutanoic acid has a molecular weight of 167.16 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-4,4-difluoro-2-methylbutanoic acid is sourced from PubChem (CID 106487126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).