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

C5H8F3NO2 — CID 90424280

IUPAC4,4,4-trifluoro-2-(methylamino)butanoic acid
SMILESCNC(CC(F)(F)F)C(=O)O
InChIInChI=1S/C5H8F3NO2/c1-9-3(4(10)11)2-5(6,7)8/h3,9H,2H2,1H3,(H,10,11)
InChIKeyWGCJSAVBYODFBK-UHFFFAOYSA-N
MW171.12 g/mol
LogP0.61
Rot. Bonds3

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

4,4,4-trifluoro-2-(methylamino)butanoic acid (PubChem CID 90424280) has the molecular formula C5H8F3NO2 and a molecular weight of 171.12 g/mol. Its IUPAC name is 4,4,4-trifluoro-2-(methylamino)butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-2-(methylamino)butanoic acid
PubChem CID90424280
Molecular FormulaC5H8F3NO2
Molecular Weight171.12 g/mol
Exact Mass171.05
IUPAC Name4,4,4-trifluoro-2-(methylamino)butanoic acid
SMILESCNC(CC(F)(F)F)C(=O)O
InChIInChI=1S/C5H8F3NO2/c1-9-3(4(10)11)2-5(6,7)8/h3,9H,2H2,1H3,(H,10,11)
InChIKeyWGCJSAVBYODFBK-UHFFFAOYSA-N
XLogP0.61
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.12
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-Methyl-L-Alanine
CID 5288725
(2R)-2-(methylamino)propanoic acid
CID 92973
N-Methyl-L-valine
CID 444080
N-Methyl-DL-Alanine
CID 4377
(2S)-3-methyl-2-(trifluoroacetamido)butanoic acid
CID 2755241
3-Methyl-2-(trifluoroacetamido)butanoic acid
CID 303591
N-Methylvaline
CID 4378
N-Methyl-D-valine
CID 6951143
Difluoromethylhomocysteine
CID 21141225
N-Propyl alanine, L-
CID 15677243
2-(Trifluoroacetamido)butanoic acid
CID 22592668
2-[(Carboxymethyl)amino]butanoic acid
CID 21643693

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-2-(methylamino)butanoic acid?
The IUPAC name of 4,4,4-trifluoro-2-(methylamino)butanoic acid (CID 90424280) is 4,4,4-trifluoro-2-(methylamino)butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-2-(methylamino)butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-2-(methylamino)butanoic acid is CNC(CC(F)(F)F)C(=O)O.
What is the InChIKey of 4,4,4-trifluoro-2-(methylamino)butanoic acid?
The InChIKey is WGCJSAVBYODFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F3NO2/c1-9-3(4(10)11)2-5(6,7)8/h3,9H,2H2,1H3,(H,10,11).
What are the key properties of 4,4,4-trifluoro-2-(methylamino)butanoic acid?
4,4,4-trifluoro-2-(methylamino)butanoic acid has a molecular weight of 171.12 g/mol, XLogP of 0.61, 3 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-(methylamino)butanoic acid is sourced from PubChem (CID 90424280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).