3-Methyl-2-(trifluoroacetamido)butanoic acid
Basic information
- CAS
349-00-8- Standard SMILES
CC(C)C(NC(=O)C(F)(F)F)C(=O)O- InChIKey
XZNJCFYYNFONPC-UHFFFAOYSA-N- Molecular formula
- C7H10F3NO3
- Average molar mass
- 213.15 g/mol
Names & identifiers
- Preferred name
- 3-Methyl-2-(trifluoroacetamido)butanoic acid
- IUPAC
- 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
- English name
- TFA-L-Val-OH
- Molecular formula
- C7H10F3NO3
- Molecular weight
- 213.15
Names & synonyms
3-Methyl-2-(trifluoroacetamido)butanoic acid1978-55-8NSC192717N-trifluoroacetyl-dl-va-lineD-Valine,N-(trifluoroacetyl)SCHEMBL64446773-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acidAAA349001-hexadecyl-2-methyl-pyridinium,iodideNSC-1927173-Methyl-2-(trifluoroacetamido)butanoicacidEN300-296209
Show more names
TFA-L-Val-OHN-(2,2,2-Trifluoroacetyl)-L-valineL-Valine, N-(2,2,2-trifluoroacetyl)-(2S)-3-methyl-2-(trifluoroacetamido)butanoic Acid3-Methyl-2-(2,2,2-Trifluoro-Acetylamino)-Butyric Acid(S)-3-methyl-2-(2,2,2-trifluoroacetamido)butanoic acid
Database identifiers
- CAS
349-00-8- PubChem CID
- 303591
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 66.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 237
Physicochemical properties
- Melting point
- 86 · 86-87 °C
- Boiling point
- 50 °C · 50 °C(Press: 12 Torr)
- Density
- 1.317 · 1.317±0.06 g/cm3(Predicted)
- pka
- 3.06 · 3.06±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Downstream products
Related reactions
1 records
Compound notes
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