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914349-64-7 molecular structure
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1-[bis(4-fluorophenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine

ChemBase ID: 66485
Molecular Formular: C24H23F2N3O2
Molecular Mass: 423.4551264
Monoisotopic Mass: 423.17583343
SMILES and InChIs

SMILES:
N1(CCN(CC1)Cc1ccc(cc1)[N+](=O)[O-])C(c1ccc(cc1)F)c1ccc(cc1)F
Canonical SMILES:
Fc1ccc(cc1)C(c1ccc(cc1)F)N1CCN(CC1)Cc1ccc(cc1)[N+](=O)[O-]
InChI:
InChI=1S/C24H23F2N3O2/c25-21-7-3-19(4-8-21)24(20-5-9-22(26)10-6-20)28-15-13-27(14-16-28)17-18-1-11-23(12-2-18)29(30)31/h1-12,24H,13-17H2
InChIKey:
BLAMRGGBDBVKNR-UHFFFAOYSA-N

Cite this record

CBID:66485 http://www.chembase.cn/molecule-66485.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[bis(4-fluorophenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine
IUPAC Traditional name
1-[bis(4-fluorophenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine
Synonyms
1-[Bis(4-fluorophenyl)methyl]-4-(4-nitrobenzyl)piperazine
CAS Number
914349-64-7
MDL Number
MFCD06797793
PubChem SID
162032223
PubChem CID
45036866

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.7391284  LogD (pH = 7.4) 5.260616 
Log P 5.4958634  Molar Refractivity 116.2995 cm3
Polarizability 44.050762 Å3 Polar Surface Area 49.62 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
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
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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