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1076225-27-8 molecular structure
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4-[(1R,2R)-2-hydroxycyclohexyl]-2-(trifluoromethyl)benzonitrile

ChemBase ID: 154838
Molecular Formular: C14H14F3NO
Molecular Mass: 269.2622696
Monoisotopic Mass: 269.10274873
SMILES and InChIs

SMILES:
c1cc(c(cc1[C@H]1CCCC[C@H]1O)C(F)(F)F)C#N
Canonical SMILES:
N#Cc1ccc(cc1C(F)(F)F)[C@H]1CCCC[C@H]1O
InChI:
InChI=1S/C14H14F3NO/c15-14(16,17)12-7-9(5-6-10(12)8-18)11-3-1-2-4-13(11)19/h5-7,11,13,19H,1-4H2/t11-,13-/m1/s1
InChIKey:
MENRRRXHFQYXDW-DGCLKSJQSA-N

Cite this record

CBID:154838 http://www.chembase.cn/molecule-154838.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(1R,2R)-2-hydroxycyclohexyl]-2-(trifluoromethyl)benzonitrile
IUPAC Traditional name
4-[(1R,2R)-2-hydroxycyclohexyl]-2-(trifluoromethyl)benzonitrile
Synonyms
4-((1R,2R)-2-Hydroxycyclohexyl)-2(trifluoromethyl)benzonitrile
PF-998425
CAS Number
1076225-27-8
MDL Number
MFCD17215970
PubChem SID
162248976
PubChem CID
25093231

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
PZ0131 external link Add to cart Please log in.
Data Source Data ID
PubChem 25093231 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.816207  H Acceptors
H Donor LogD (pH = 5.5) 3.5134149 
LogD (pH = 7.4) 3.5134149  Log P 3.5134149 
Molar Refractivity 65.5374 cm3 Polarizability 24.117641 Å3
Polar Surface Area 44.02 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO: ≥10 mg/mL expand Show data source
Apperance
white to off-white powder expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Storage Temperature
room temp expand Show data source
Purity
≥98% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C14H14F3NO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - PZ0131 external link
Biochem/physiol Actions
PF-998425 is a novel, nonsteroidal androgen receptor antagonist.
Legal Information
Sold for research purposes under agreement from Pfizer Inc.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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