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1196153-81-7 molecular structure
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4-methoxy-6-(trifluoromethyl)pyridine-3-carbaldehyde

ChemBase ID: 814036
Molecular Formular: C8H6F3NO2
Molecular Mass: 205.1339496
Monoisotopic Mass: 205.0350631
SMILES and InChIs

SMILES:
c1(c(cnc(c1)C(F)(F)F)C=O)OC
Canonical SMILES:
COc1cc(ncc1C=O)C(F)(F)F
InChI:
InChI=1S/C8H6F3NO2/c1-14-6-2-7(8(9,10)11)12-3-5(6)4-13/h2-4H,1H3
InChIKey:
LKSHIXOTMUOVDP-UHFFFAOYSA-N

Cite this record

CBID:814036 http://www.chembase.cn/molecule-814036.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methoxy-6-(trifluoromethyl)pyridine-3-carbaldehyde
IUPAC Traditional name
4-methoxy-6-(trifluoromethyl)pyridine-3-carbaldehyde
Synonyms
4-methoxy-6-(trifluoromethyl)nicotinaldehyde
CAS Number
1196153-81-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O36168 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O36168 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5740172  LogD (pH = 7.4) 1.5741022 
Log P 1.5741032  Molar Refractivity 42.55 cm3
Polarizability 15.259099 Å3 Polar Surface Area 39.19 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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