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342405-40-7 molecular structure
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2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetonitrile

ChemBase ID: 95531
Molecular Formular: C11H7FN2S
Molecular Mass: 218.2500832
Monoisotopic Mass: 218.03139745
SMILES and InChIs

SMILES:
n1c(scc1c1ccc(cc1)F)CC#N
Canonical SMILES:
N#CCc1scc(n1)c1ccc(cc1)F
InChI:
InChI=1S/C11H7FN2S/c12-9-3-1-8(2-4-9)10-7-15-11(14-10)5-6-13/h1-4,7H,5H2
InChIKey:
NZAVIOLUOHTQTC-UHFFFAOYSA-N

Cite this record

CBID:95531 http://www.chembase.cn/molecule-95531.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetonitrile
IUPAC Traditional name
2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetonitrile
Synonyms
[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetonitrile
2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetonitrile
CAS Number
342405-40-7
MDL Number
MFCD00107603
PubChem SID
162082180
PubChem CID
592571

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 592571 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.073109  H Acceptors
H Donor LogD (pH = 5.5) 2.8810532 
LogD (pH = 7.4) 2.8809662  Log P 2.8810582 
Molar Refractivity 56.0111 cm3 Polarizability 22.227974 Å3
Polar Surface Area 36.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.156 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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