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914349-61-4 molecular structure
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(2-{4-[bis(4-fluorophenyl)methyl]piperazin-1-yl}phenyl)methanol

ChemBase ID: 66470
Molecular Formular: C24H24F2N2O
Molecular Mass: 394.4569664
Monoisotopic Mass: 394.18566984
SMILES and InChIs

SMILES:
C(O)c1c(cccc1)N1CCN(CC1)C(c1ccc(cc1)F)c1ccc(cc1)F
Canonical SMILES:
OCc1ccccc1N1CCN(CC1)C(c1ccc(cc1)F)c1ccc(cc1)F
InChI:
InChI=1S/C24H24F2N2O/c25-21-9-5-18(6-10-21)24(19-7-11-22(26)12-8-19)28-15-13-27(14-16-28)23-4-2-1-3-20(23)17-29/h1-12,24,29H,13-17H2
InChIKey:
JSFGZPUFCTXDJY-UHFFFAOYSA-N

Cite this record

CBID:66470 http://www.chembase.cn/molecule-66470.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-{4-[bis(4-fluorophenyl)methyl]piperazin-1-yl}phenyl)methanol
IUPAC Traditional name
(2-{4-[bis(4-fluorophenyl)methyl]piperazin-1-yl}phenyl)methanol
Synonyms
(2-(4-(Bis(4-fluorophenyl)methyl)piperazin-1-yl)phenyl)methanol
(2-{4-[Bis(4-fluorophenyl)methyl]-piperazin-1-yl}phenyl)methanol
(2-{4-[Bis(4-fluorophenyl)Methyl]piperazin-1-yl}phenyl)Methanol
CAS Number
914349-61-4
MDL Number
MFCD06797786
PubChem SID
162032208
PubChem CID
45036863

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.966599  H Acceptors
H Donor LogD (pH = 5.5) 3.6223776 
LogD (pH = 7.4) 4.854818  Log P 4.955177 
Molar Refractivity 112.6808 cm3 Polarizability 42.409557 Å3
Polar Surface Area 26.71 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

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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