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321430-86-8 molecular structure
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{1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-1H-pyrrol-2-yl}methanol

ChemBase ID: 40447
Molecular Formular: C11H8ClF3N2O
Molecular Mass: 276.6422296
Monoisotopic Mass: 276.02772523
SMILES and InChIs

SMILES:
n1(c2ncc(cc2Cl)C(F)(F)F)c(ccc1)CO
Canonical SMILES:
OCc1cccn1c1ncc(cc1Cl)C(F)(F)F
InChI:
InChI=1S/C11H8ClF3N2O/c12-9-4-7(11(13,14)15)5-16-10(9)17-3-1-2-8(17)6-18/h1-5,18H,6H2
InChIKey:
YTVMBIGZHCGDQS-UHFFFAOYSA-N

Cite this record

CBID:40447 http://www.chembase.cn/molecule-40447.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-1H-pyrrol-2-yl}methanol
IUPAC Traditional name
{1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]pyrrol-2-yl}methanol
Synonyms
{1-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrol-2-yl}methanol
CAS Number
321430-86-8
MDL Number
MFCD00231916
PubChem SID
162045210
PubChem CID
2763496

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2763496 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.683159  H Acceptors
H Donor LogD (pH = 5.5) 2.2781594 
LogD (pH = 7.4) 2.2781994  Log P 2.2782 
Molar Refractivity 71.4389 cm3 Polarizability 22.389254 Å3
Polar Surface Area 38.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
96 - 98 °C expand Show data source
96-98°C 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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