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304693-60-5 molecular structure
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{2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl}methanol

ChemBase ID: 795946
Molecular Formular: C12H9F3N2O
Molecular Mass: 254.2078696
Monoisotopic Mass: 254.06669758
SMILES and InChIs

SMILES:
C(O)c1cnc(nc1)c1ccc(cc1)C(F)(F)F
Canonical SMILES:
OCc1cnc(nc1)c1ccc(cc1)C(F)(F)F
InChI:
InChI=1S/C12H9F3N2O/c13-12(14,15)10-3-1-9(2-4-10)11-16-5-8(7-18)6-17-11/h1-6,18H,7H2
InChIKey:
YJWRKAAPSNPJHP-UHFFFAOYSA-N

Cite this record

CBID:795946 http://www.chembase.cn/molecule-795946.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl}methanol
IUPAC Traditional name
{2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl}methanol
Synonyms
(2-(4-(trifluoromethyl)phenyl)pyrimidin-5-yl)methanol
CAS Number
304693-60-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O1147 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O1147 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.406293  H Acceptors
H Donor LogD (pH = 5.5) 2.515525 
LogD (pH = 7.4) 2.5155542  Log P 2.5155544 
Molar Refractivity 70.923 cm3 Polarizability 22.355553 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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