Home > Compound List > Compound details
306934-72-5 molecular structure
click picture or here to close

tert-butyl 4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxylate

ChemBase ID: 100156
Molecular Formular: C17H22F3N3O4
Molecular Mass: 389.3694896
Monoisotopic Mass: 389.15624086
SMILES and InChIs

SMILES:
N1(CCN(c2ccc(cc2[N+](=O)[O-])C(F)(F)F)CCC1)C(=O)OC(C)(C)C
Canonical SMILES:
O=C(N1CCCN(CC1)c1ccc(cc1[N+](=O)[O-])C(F)(F)F)OC(C)(C)C
InChI:
InChI=1S/C17H22F3N3O4/c1-16(2,3)27-15(24)22-8-4-7-21(9-10-22)13-6-5-12(17(18,19)20)11-14(13)23(25)26/h5-6,11H,4,7-10H2,1-3H3
InChIKey:
BJFXAYXIJMFMFK-UHFFFAOYSA-N

Cite this record

CBID:100156 http://www.chembase.cn/molecule-100156.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxylate
IUPAC Traditional name
tert-butyl 4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxylate
Synonyms
tert-Butyl 4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxylate
1-(tert-Butoxycarbonyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]homopiperazine
4-[2-Nitro-4-(trifluoromethyl)phenyl]homopiperazine, N1-BOC protected 97%
CAS Number
306934-72-5
MDL Number
MFCD00729028
PubChem SID
162086278
PubChem CID
2773432

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
PC8327 external link Add to cart Please log in.
Data Source Data ID
PubChem 2773432 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.7063398  LogD (pH = 7.4) 3.7063468 
Log P 3.7063468  Molar Refractivity 94.4009 cm3
Polarizability 34.208324 Å3 Polar Surface Area 78.6 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
72-73°C expand Show data source
Storage Warning
Irritant 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