4,4,4-trifluoro-3-(methylamino)butanoic acid

C5H8F3NO2 — CID 58790238

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

About 4,4,4-trifluoro-3-(methylamino)butanoic acid

4,4,4-trifluoro-3-(methylamino)butanoic acid (PubChem CID 58790238) has the molecular formula C5H8F3NO2 and a molecular weight of 171.12 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(methylamino)butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(methylamino)butanoic acid
PubChem CID58790238
Molecular FormulaC5H8F3NO2
Molecular Weight171.12 g/mol
Exact Mass171.05
IUPAC Name4,4,4-trifluoro-3-(methylamino)butanoic acid
SMILESCNC(CC(=O)O)C(F)(F)F
InChIInChI=1S/C5H8F3NO2/c1-9-3(2-4(10)11)5(6,7)8/h3,9H,2H2,1H3,(H,10,11)
InChIKeyQHBFKMXVSQCEKS-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

3-Amino-4,4,4-trifluorobutyric acid
CID 342970
(R)-3-Amino-4,4-difluorobutanoic acid
CID 11062460
(2R,3R)-3-amino-4,4,4-trifluoro-2-methylbutanoic acid
CID 15381137
(S)-3-Amino-4,4,4-trifluorobutanoic acid
CID 1549686
(R)-3-Amino-4,4,4-trifluorobutanoic acid
CID 1810311
3-Amino-4,4-difluorobutanoic acid
CID 13273327
(S)-3-Amino-4,4-difluorobutanoic acid
CID 93518540
4,4,4-Trifluoro-2-(methylamino)butanoic acid
CID 90424280
2,2-Difluoro-3-(methylamino)propanoic acid hydrochloride
CID 73553978
3-(Cyclopropylamino)-4,4,4-trifluorobutanoic acid
CID 83818781
Ethyl 4,4-difluoro-3-(methylamino)butanoate
CID 137935445
(3S)-3-(methylamino)butanoic acid hydrochloride
CID 146050309

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(methylamino)butanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-(methylamino)butanoic acid (CID 58790238) is 4,4,4-trifluoro-3-(methylamino)butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-(methylamino)butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-(methylamino)butanoic acid is CNC(CC(=O)O)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-(methylamino)butanoic acid?
The InChIKey is QHBFKMXVSQCEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F3NO2/c1-9-3(2-4(10)11)5(6,7)8/h3,9H,2H2,1H3,(H,10,11).
What are the key properties of 4,4,4-trifluoro-3-(methylamino)butanoic acid?
4,4,4-trifluoro-3-(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-3-(methylamino)butanoic acid is sourced from PubChem (CID 58790238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).