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959600-88-5 molecular structure
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2-(4,4-difluorocyclohexyl)acetonitrile

ChemBase ID: 797741
Molecular Formular: C8H11F2N
Molecular Mass: 159.1764464
Monoisotopic Mass: 159.0859558
SMILES and InChIs

SMILES:
C(C#N)C1CCC(CC1)(F)F
Canonical SMILES:
N#CCC1CCC(CC1)(F)F
InChI:
InChI=1S/C8H11F2N/c9-8(10)4-1-7(2-5-8)3-6-11/h7H,1-5H2
InChIKey:
YCPSRZKMHXVJDI-UHFFFAOYSA-N

Cite this record

CBID:797741 http://www.chembase.cn/molecule-797741.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4,4-difluorocyclohexyl)acetonitrile
IUPAC Traditional name
2-(4,4-difluorocyclohexyl)acetonitrile
Synonyms
(4,4-Difluoro-cyclohexyl)-acetonitrile
CAS Number
959600-88-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O9691 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O9691 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.623563  LogD (pH = 7.4) 1.623563 
Log P 1.623563  Molar Refractivity 37.9961 cm3
Polarizability 14.108911 Å3 Polar Surface Area 23.79 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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