Home > Compound List > Compound details
751468-47-0 molecular structure
click picture or here to close

1-(4-fluorophenyl)-1,4-diazepane

ChemBase ID: 261620
Molecular Formular: C11H15FN2
Molecular Mass: 194.2486032
Monoisotopic Mass: 194.12192671
SMILES and InChIs

SMILES:
N1(c2ccc(cc2)F)CCCNCC1
Canonical SMILES:
Fc1ccc(cc1)N1CCNCCC1
InChI:
InChI=1S/C11H15FN2/c12-10-2-4-11(5-3-10)14-8-1-6-13-7-9-14/h2-5,13H,1,6-9H2
InChIKey:
ZJBBRYVFIKSKOQ-UHFFFAOYSA-N

Cite this record

CBID:261620 http://www.chembase.cn/molecule-261620.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-fluorophenyl)-1,4-diazepane
IUPAC Traditional name
1-(4-fluorophenyl)-1,4-diazepane
Synonyms
1-(4-fluorophenyl)-1,4-diazepane
CAS Number
751468-47-0
MDL Number
MFCD08059822
PubChem SID
164317530
PubChem CID
16119682

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16119682 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.4475776  LogD (pH = 7.4) -0.4968584 
Log P 1.748023  Molar Refractivity 56.3238 cm3
Polarizability 21.122442 Å3 Polar Surface Area 15.27 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.945 expand Show data source
Purity
95% 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