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103146-26-5 molecular structure
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4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile hydrobromide

ChemBase ID: 796488
Molecular Formular: C20H24BrFN2O2
Molecular Mass: 423.3191632
Monoisotopic Mass: 422.10051824
SMILES and InChIs

SMILES:
Br.c1(cc(c(cc1)C(CCCN(C)C)(O)c1ccc(cc1)F)CO)C#N
Canonical SMILES:
OCc1cc(C#N)ccc1C(c1ccc(cc1)F)(CCCN(C)C)O.Br
InChI:
InChI=1S/C20H23FN2O2.BrH/c1-23(2)11-3-10-20(25,17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24;/h4-9,12,24-25H,3,10-11,14H2,1-2H3;1H
InChIKey:
RVGFHORHCHHPCZ-UHFFFAOYSA-N

Cite this record

CBID:796488 http://www.chembase.cn/molecule-796488.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile hydrobromide
IUPAC Traditional name
4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile hydrobromide
Synonyms
4-(4-(DiMethylaMino)-1-(4-fluorophenyl)-1-hydroxybutyl)-3-(hydroxyMethyl)benzonitrile hydrobroMide
CAS Number
103146-26-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O3044 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O3044 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.235948  H Acceptors
H Donor LogD (pH = 5.5) -0.7755072 
LogD (pH = 7.4) 0.53039724  Log P 2.6026006 
Molar Refractivity 97.5303 cm3 Polarizability 37.039406 Å3
Polar Surface Area 67.49 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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