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75091-93-9 molecular structure
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rel-(1r,4r)-4-(trifluoromethyl)cyclohexan-1-ol

ChemBase ID: 798266
Molecular Formular: C7H11F3O
Molecular Mass: 168.1568496
Monoisotopic Mass: 168.07619963
SMILES and InChIs

SMILES:
[C@@H]1(CC[C@@H](CC1)C(F)(F)F)O
Canonical SMILES:
O[C@@H]1CC[C@H](CC1)C(F)(F)F
InChI:
InChI=1S/C7H11F3O/c8-7(9,10)5-1-3-6(11)4-2-5/h5-6,11H,1-4H2/t5-,6-
InChIKey:
VJUJYNJEPPWWHS-IZLXSQMJSA-N

Cite this record

CBID:798266 http://www.chembase.cn/molecule-798266.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
rel-(1r,4r)-4-(trifluoromethyl)cyclohexan-1-ol
IUPAC Traditional name
rel-(1r,4r)-4-(trifluoromethyl)cyclohexan-1-ol
Synonyms
trans-4-(Trifluoromethyl)cyclohexanol
CAS Number
75091-93-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O10761 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O10761 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.08214  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

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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