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885959-40-0 molecular structure
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5-[4-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde

ChemBase ID: 811578
Molecular Formular: C13H8F3NO
Molecular Mass: 251.2039296
Monoisotopic Mass: 251.05579854
SMILES and InChIs

SMILES:
n1cc(cc(c1)c1ccc(cc1)C(F)(F)F)C=O
Canonical SMILES:
O=Cc1cncc(c1)c1ccc(cc1)C(F)(F)F
InChI:
InChI=1S/C13H8F3NO/c14-13(15,16)12-3-1-10(2-4-12)11-5-9(8-18)6-17-7-11/h1-8H
InChIKey:
YPJWCFBCSVKYHB-UHFFFAOYSA-N

Cite this record

CBID:811578 http://www.chembase.cn/molecule-811578.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[4-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde
IUPAC Traditional name
5-[4-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde
Synonyms
5-(4-TRIFLUOROMETHYLPHENYL)PYRIDINE-3-CARBALDEHYDE
CAS Number
885959-40-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O30998 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O30998 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) 2.9892945  LogD (pH = 7.4) 2.993101 
Log P 2.9931495  Molar Refractivity 61.595 cm3
Polarizability 23.253809 Å3 Polar Surface Area 29.96 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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