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164235977 molecular structure
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3-fluoro-5-(trichloromethyl)benzonitrile

ChemBase ID: 180067
Molecular Formular: C8H3Cl3FN
Molecular Mass: 238.4735232
Monoisotopic Mass: 236.93151036
SMILES and InChIs

SMILES:
C(#N)c1cc(cc(c1)C(Cl)(Cl)Cl)F
Canonical SMILES:
N#Cc1cc(F)cc(c1)C(Cl)(Cl)Cl
InChI:
InChI=1S/C8H3Cl3FN/c9-8(10,11)6-1-5(4-13)2-7(12)3-6/h1-3H
InChIKey:
XNVIMZCRKHTBHR-UHFFFAOYSA-N

Cite this record

CBID:180067 http://www.chembase.cn/molecule-180067.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-fluoro-5-(trichloromethyl)benzonitrile
IUPAC Traditional name
3-fluoro-5-(trichloromethyl)benzonitrile
Synonyms
3-Fluoro-5-(trichloromethyl)benzonitrile
PubChem SID
164235977
PubChem CID
51051612

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Chemik
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Data Source Data ID
PubChem 51051612 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.469952  LogD (pH = 7.4) 3.469952 
Log P 3.469952  Molar Refractivity 52.4741 cm3
Polarizability 19.406652 Å3 Polar Surface Area 23.79 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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