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845866-48-0 molecular structure
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4-(trifluoromethyl)-1,4,5,6-tetrahydropyridine-3-carbonitrile

ChemBase ID: 63730
Molecular Formular: C7H7F3N2
Molecular Mass: 176.1390896
Monoisotopic Mass: 176.05613289
SMILES and InChIs

SMILES:
FC(C1C(=CNCC1)C#N)(F)F
Canonical SMILES:
N#CC1=CNCCC1C(F)(F)F
InChI:
InChI=1S/C7H7F3N2/c8-7(9,10)6-1-2-12-4-5(6)3-11/h4,6,12H,1-2H2
InChIKey:
ITPHFEKXAAEMQS-UHFFFAOYSA-N

Cite this record

CBID:63730 http://www.chembase.cn/molecule-63730.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(trifluoromethyl)-1,4,5,6-tetrahydropyridine-3-carbonitrile
IUPAC Traditional name
4-(trifluoromethyl)-1,4,5,6-tetrahydropyridine-3-carbonitrile
Synonyms
4-(Trifluoromethyl)-1,4,5,6-tetrahydropyridine-3-carbonitrile
CAS Number
845866-48-0
MDL Number
MFCD06411653
PubChem SID
162029469
PubChem CID
2757983

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
069054 external link Add to cart Please log in.
Data Source Data ID
PubChem 2757983 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.254815  H Acceptors
H Donor LogD (pH = 5.5) 0.89315534 
LogD (pH = 7.4) 0.8934458  Log P 0.89344954 
Molar Refractivity 37.3135 cm3 Polarizability 13.156397 Å3
Polar Surface Area 35.82 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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