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104282-19-1 molecular structure
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2-(trifluoromethyl)cyclohexan-1-ol

ChemBase ID: 9235
Molecular Formular: C7H11F3O
Molecular Mass: 168.1568496
Monoisotopic Mass: 168.07619963
SMILES and InChIs

SMILES:
C1(C(CCCC1)C(F)(F)F)O
Canonical SMILES:
OC1CCCCC1C(F)(F)F
InChI:
InChI=1S/C7H11F3O/c8-7(9,10)5-3-1-2-4-6(5)11/h5-6,11H,1-4H2
InChIKey:
BGAGPUHWVOHHTP-UHFFFAOYSA-N

Cite this record

CBID:9235 http://www.chembase.cn/molecule-9235.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(trifluoromethyl)cyclohexan-1-ol
IUPAC Traditional name
2-(trifluoromethyl)cyclohexan-1-ol
Synonyms
2-(Trifluoromethyl)cyclohexanol
2-(trifluoromethyl)cyclohexan-1-ol
CAS Number
104282-19-1
MDL Number
MFCD00102142
PubChem SID
160972542
PubChem CID
2777485

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2777485 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.661535  H Acceptors
H Donor LogD (pH = 5.5) 1.8329741 
LogD (pH = 7.4) 1.832974  Log P 1.8329741 
Molar Refractivity 34.528 cm3 Polarizability 13.002485 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.195 expand Show data source
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
tech expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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