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68496-04-8 molecular structure
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[2,8-bis(trifluoromethyl)quinolin-4-yl](pyridin-2-yl)methanol

ChemBase ID: 812462
Molecular Formular: C17H10F6N2O
Molecular Mass: 372.2645192
Monoisotopic Mass: 372.06973227
SMILES and InChIs

SMILES:
C(O)(c1ncccc1)c1c2c(c(ccc2)C(F)(F)F)nc(c1)C(F)(F)F
Canonical SMILES:
OC(c1cc(nc2c1cccc2C(F)(F)F)C(F)(F)F)c1ccccn1
InChI:
InChI=1S/C17H10F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h1-8,15,26H
InChIKey:
LUDFDSXDVJABBT-UHFFFAOYSA-N

Cite this record

CBID:812462 http://www.chembase.cn/molecule-812462.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2,8-bis(trifluoromethyl)quinolin-4-yl](pyridin-2-yl)methanol
IUPAC Traditional name
[2,8-bis(trifluoromethyl)quinolin-4-yl](pyridin-2-yl)methanol
Synonyms
(2,8-BIS-TRIFLUOROMETHYL-QUINOLIN-4-YL)-PYRIDIN-2-YL-METHANOL
CAS Number
68496-04-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O32653 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O32653 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.980995  H Acceptors
H Donor LogD (pH = 5.5) 4.2838616 
LogD (pH = 7.4) 4.3050485  Log P 4.305327 
Molar Refractivity 80.0494 cm3 Polarizability 30.377678 Å3
Polar Surface Area 46.01 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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