Home > Compound List > Compound details
207113-14-2 molecular structure
click picture or here to close

5-(bromodifluoromethyl)-2,3-dihydro-1H-1,4-diazepine

ChemBase ID: 798947
Molecular Formular: C6H7BrF2N2
Molecular Mass: 225.0339864
Monoisotopic Mass: 223.97606667
SMILES and InChIs

SMILES:
N1CCN=C(C=C1)C(F)(F)Br
Canonical SMILES:
FC(C1=NCCNC=C1)(Br)F
InChI:
InChI=1S/C6H7BrF2N2/c7-6(8,9)5-1-2-10-3-4-11-5/h1-2,10H,3-4H2
InChIKey:
IPUCTGVSOAFIDZ-UHFFFAOYSA-N

Cite this record

CBID:798947 http://www.chembase.cn/molecule-798947.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(bromodifluoromethyl)-2,3-dihydro-1H-1,4-diazepine
IUPAC Traditional name
5-(bromodifluoromethyl)-2,3-dihydro-1H-1,4-diazepine
Synonyms
5-(bromodifluoromethyl)-2,3-dihydro-1H-1,4-diazepine
CAS Number
207113-14-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O12751 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O12751 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.0803488  LogD (pH = 7.4) 1.6084033 
Log P 1.6217605  Molar Refractivity 42.8906 cm3
Polarizability 15.353853 Å3 Polar Surface Area 24.39 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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