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MFCD11192631 molecular structure
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[(3-fluorophenyl)methyl]urea

ChemBase ID: 270296
Molecular Formular: C8H9FN2O
Molecular Mass: 168.1682632
Monoisotopic Mass: 168.06989114
SMILES and InChIs

SMILES:
C(=O)(NCc1cc(F)ccc1)N
Canonical SMILES:
NC(=O)NCc1cccc(c1)F
InChI:
InChI=1S/C8H9FN2O/c9-7-3-1-2-6(4-7)5-11-8(10)12/h1-4H,5H2,(H3,10,11,12)
InChIKey:
KMDBYQHBKWOBMN-UHFFFAOYSA-N

Cite this record

CBID:270296 http://www.chembase.cn/molecule-270296.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(3-fluorophenyl)methyl]urea
IUPAC Traditional name
(3-fluorophenyl)methylurea
Synonyms
[(3-fluorophenyl)methyl]urea
MDL Number
MFCD11192631
PubChem SID
164326206
PubChem CID
28970754

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-69103 external link Add to cart Please log in.
Data Source Data ID
PubChem 28970754 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.030044  H Acceptors
H Donor LogD (pH = 5.5) 0.7270172 
LogD (pH = 7.4) 0.7270172  Log P 0.7270173 
Molar Refractivity 42.8683 cm3 Polarizability 16.064505 Å3
Polar Surface Area 55.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
134 - 136°C expand Show data source
Hydrophobicity(logP)
0.877 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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