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MFCD11036831 molecular structure
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1-[3-(trifluoromethyl)phenyl]cyclohexane-1-carbonitrile

ChemBase ID: 280190
Molecular Formular: C14H14F3N
Molecular Mass: 253.2628696
Monoisotopic Mass: 253.10783411
SMILES and InChIs

SMILES:
C(c1cc(C2(C#N)CCCCC2)ccc1)(F)(F)F
Canonical SMILES:
N#CC1(CCCCC1)c1cccc(c1)C(F)(F)F
InChI:
InChI=1S/C14H14F3N/c15-14(16,17)12-6-4-5-11(9-12)13(10-18)7-2-1-3-8-13/h4-6,9H,1-3,7-8H2
InChIKey:
IQGDWHBCFPWBSV-UHFFFAOYSA-N

Cite this record

CBID:280190 http://www.chembase.cn/molecule-280190.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[3-(trifluoromethyl)phenyl]cyclohexane-1-carbonitrile
IUPAC Traditional name
1-[3-(trifluoromethyl)phenyl]cyclohexane-1-carbonitrile
Synonyms
1-[3-(trifluoromethyl)phenyl]cyclohexane-1-carbonitrile
MDL Number
MFCD11036831
PubChem SID
180665721
PubChem CID
28937684

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-87280 external link Add to cart Please log in.
Data Source Data ID
PubChem 28937684 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.5157723  LogD (pH = 7.4) 4.5157723 
Log P 4.5157723  Molar Refractivity 63.3949 cm3
Polarizability 23.359535 Å3 Polar Surface Area 23.79 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
4.468 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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