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MFCD09811896 molecular structure
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3-(4-amino-3-methylphenoxymethyl)-4-fluorobenzonitrile

ChemBase ID: 270046
Molecular Formular: C15H13FN2O
Molecular Mass: 256.2749232
Monoisotopic Mass: 256.10119127
SMILES and InChIs

SMILES:
c1(c(ccc(C#N)c1)F)COc1cc(c(cc1)N)C
Canonical SMILES:
N#Cc1ccc(c(c1)COc1ccc(c(c1)C)N)F
InChI:
InChI=1S/C15H13FN2O/c1-10-6-13(3-5-15(10)18)19-9-12-7-11(8-17)2-4-14(12)16/h2-7H,9,18H2,1H3
InChIKey:
BMILISMDYGOEKA-UHFFFAOYSA-N

Cite this record

CBID:270046 http://www.chembase.cn/molecule-270046.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-amino-3-methylphenoxymethyl)-4-fluorobenzonitrile
IUPAC Traditional name
3-(4-amino-3-methylphenoxymethyl)-4-fluorobenzonitrile
Synonyms
3-(4-amino-3-methylphenoxymethyl)-4-fluorobenzonitrile
MDL Number
MFCD09811896
PubChem SID
164325956
PubChem CID
18070135

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-68714 external link Add to cart Please log in.
Data Source Data ID
PubChem 18070135 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.179535  LogD (pH = 7.4) 3.222761 
Log P 3.2233412  Molar Refractivity 72.8134 cm3
Polarizability 26.822798 Å3 Polar Surface Area 59.04 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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