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454-63-7 molecular structure
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3-(trifluoromethyl)cyclohexan-1-ol

ChemBase ID: 51384
Molecular Formular: C7H11F3O
Molecular Mass: 168.1568496
Monoisotopic Mass: 168.07619963
SMILES and InChIs

SMILES:
C1(CC(CCC1)C(F)(F)F)O
Canonical SMILES:
OC1CCCC(C1)C(F)(F)F
InChI:
InChI=1S/C7H11F3O/c8-7(9,10)5-2-1-3-6(11)4-5/h5-6,11H,1-4H2
InChIKey:
WGZGFRDYYXKLRB-UHFFFAOYSA-N

Cite this record

CBID:51384 http://www.chembase.cn/molecule-51384.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(trifluoromethyl)cyclohexan-1-ol
IUPAC Traditional name
3-(trifluoromethyl)cyclohexan-1-ol
Synonyms
3-(trifluoromethyl)cyclohexan-1-ol
3-(Trifluoromethyl)cyclohexanol
CAS Number
454-63-7
MDL Number
MFCD00102143
PubChem SID
162056147
PubChem CID
2777487

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2777487 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.236982  H Acceptors
H Donor LogD (pH = 5.5) 1.8450068 
LogD (pH = 7.4) 1.8450068  Log P 1.8450068 
Molar Refractivity 34.682 cm3 Polarizability 13.002458 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
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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