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

C6H10F3NO2 — CID 162686917

IUPAC4,4,4-trifluoro-2-(methylaminomethyl)butanoic acid
SMILESCNCC(CC(F)(F)F)C(=O)O
InChIInChI=1S/C6H10F3NO2/c1-10-3-4(5(11)12)2-6(7,8)9/h4,10H,2-3H2,1H3,(H,11,12)
InChIKeyRIJDRARNAXGBLK-UHFFFAOYSA-N
MW185.14 g/mol
LogP0.86
Rot. Bonds4

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

4,4,4-trifluoro-2-(methylaminomethyl)butanoic acid (PubChem CID 162686917) has the molecular formula C6H10F3NO2 and a molecular weight of 185.14 g/mol. Its IUPAC name is 4,4,4-trifluoro-2-(methylaminomethyl)butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-2-(methylaminomethyl)butanoic acid
PubChem CID162686917
Molecular FormulaC6H10F3NO2
Molecular Weight185.14 g/mol
Exact Mass185.07
IUPAC Name4,4,4-trifluoro-2-(methylaminomethyl)butanoic acid
SMILESCNCC(CC(F)(F)F)C(=O)O
InChIInChI=1S/C6H10F3NO2/c1-10-3-4(5(11)12)2-6(7,8)9/h4,10H,2-3H2,1H3,(H,11,12)
InChIKeyRIJDRARNAXGBLK-UHFFFAOYSA-N
XLogP0.86
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.14
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-2-(methylaminomethyl)butanoic acid?
The IUPAC name of 4,4,4-trifluoro-2-(methylaminomethyl)butanoic acid (CID 162686917) is 4,4,4-trifluoro-2-(methylaminomethyl)butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-2-(methylaminomethyl)butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-2-(methylaminomethyl)butanoic acid is CNCC(CC(F)(F)F)C(=O)O.
What is the InChIKey of 4,4,4-trifluoro-2-(methylaminomethyl)butanoic acid?
The InChIKey is RIJDRARNAXGBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F3NO2/c1-10-3-4(5(11)12)2-6(7,8)9/h4,10H,2-3H2,1H3,(H,11,12).
What are the key properties of 4,4,4-trifluoro-2-(methylaminomethyl)butanoic acid?
4,4,4-trifluoro-2-(methylaminomethyl)butanoic acid has a molecular weight of 185.14 g/mol, XLogP of 0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-2-(methylaminomethyl)butanoic acid is sourced from PubChem (CID 162686917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).