Home > Compound List > Compound details
339101-25-6 molecular structure
click picture or here to close

methyl 4-{[2-nitro-4-(trifluoromethyl)phenyl]amino}butanoate

ChemBase ID: 42362
Molecular Formular: C12H13F3N2O4
Molecular Mass: 306.2378296
Monoisotopic Mass: 306.08274157
SMILES and InChIs

SMILES:
c1(cc(ccc1NCCCC(=O)OC)C(F)(F)F)[N+](=O)[O-]
Canonical SMILES:
COC(=O)CCCNc1ccc(cc1[N+](=O)[O-])C(F)(F)F
InChI:
InChI=1S/C12H13F3N2O4/c1-21-11(18)3-2-6-16-9-5-4-8(12(13,14)15)7-10(9)17(19)20/h4-5,7,16H,2-3,6H2,1H3
InChIKey:
ICGWUJJQMFOXOL-UHFFFAOYSA-N

Cite this record

CBID:42362 http://www.chembase.cn/molecule-42362.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-{[2-nitro-4-(trifluoromethyl)phenyl]amino}butanoate
IUPAC Traditional name
methyl 4-{[2-nitro-4-(trifluoromethyl)phenyl]amino}butanoate
Synonyms
Methyl 4-[2-nitro-4-(trifluoromethyl)anilino]-butanoate
Methyl 4-[2-nitro-4-(trifluoromethyl)anilino]butyrate 97%
methyl 4-[2-nitro-4-(trifluoromethyl)anilino]butanoate
CAS Number
339101-25-6
MDL Number
MFCD00793100
PubChem SID
162047125
PubChem CID
2775450

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.132628  H Acceptors
H Donor LogD (pH = 5.5) 3.0634067 
LogD (pH = 7.4) 3.063408  Log P 3.063408 
Molar Refractivity 68.8541 cm3 Polarizability 24.728157 Å3
Polar Surface Area 81.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
81 - 83 °C expand Show data source
81-83°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle