Basic information
- CAS
30544-58-2- Standard SMILES
CC(=O)N(CCCC(=O)O)c1cccc(C(F)(F)F)c1- InChIKey
BHYIIPMHZNLRTN-UHFFFAOYSA-N- Molecular formula
- C13H14F3NO3
- Average molar mass
- 289.25 g/mol
- Monoisotopic mass
- 289.09257779
Names & identifiers
- Preferred name
- Butyric acid, 4-(N-(alpha,alpha,alpha-trifluoro-m-tolyl)acetamido)-
- IUPAC
- 4-[N-acetyl-3-(trifluoromethyl)anilino]butanoic acid
- English name
- 4-[N-(α,α,α-Trifluoro-m-tolyl)-N-acetylamino]butanoic acid
- Molecular formula
- C13H14F3NO3
- Molecular weight
- 289.25
Names & synonyms
30544-58-2BUTYRIC ACID, 4-(N-(alpha,alpha,alpha-TRIFLUORO-m-TOLYL)ACETAMIDO)-BRN 3065641B 67338N-Acetyl-gamma-(m-trifluormethylanilino)-buttersaeure [German]4-(N-(alpha,alpha,alpha-Trifluoro-m-tolyl)acetamido)butyric acidDTXSID90184626N-Acetyl-gamma-(m-trifluormethylanilino)-buttersaeureRefChem:331309DTXCID301071174-[Acetyl-[3-(Trifluoromethyl)Phenyl]Amino]Butanoic AcidSCHEMBL11436731
Show more names
B-67338Butanoic acid, 4-[acetyl[3-(trifluoromethyl)phenyl]amino]-4-[N-(α,α,α-Trifluoro-m-tolyl)-N-acetylamino]butanoic acid
BHYIIPMHZNLRTN-UHFFFAOYSA-N4-{N-[3-(TRIFLUOROMETHYL)PHENYL]ACETAMIDO}BUTANOIC ACID4-[N-(alpha,alpha,alpha-Trifluoro-m-tolyl)-N-acetylamino]butanoic acid
Database identifiers
- CAS
30544-58-2- PubChem CID
- 35376
- DTXSID
DTXSID90184626- Nikkaji
- J77.617C
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 57.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 357
Physicochemical properties
- Boiling point
- 414.2 · 414.2±45.0 °C(Predicted)
- Density
- 1.322 · 1.322±0.06 g/cm3(Predicted)
- pka
- 4.62 · 4.62±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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