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944900-00-9 molecular structure
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5-(trifluoromethyl)pyrimidine-2-carbaldehyde

ChemBase ID: 803643
Molecular Formular: C6H3F3N2O
Molecular Mass: 176.0960296
Monoisotopic Mass: 176.01974739
SMILES and InChIs

SMILES:
c1(cnc(nc1)C=O)C(F)(F)F
Canonical SMILES:
O=Cc1ncc(cn1)C(F)(F)F
InChI:
InChI=1S/C6H3F3N2O/c7-6(8,9)4-1-10-5(3-12)11-2-4/h1-3H
InChIKey:
ANBYURMMALGMBH-UHFFFAOYSA-N

Cite this record

CBID:803643 http://www.chembase.cn/molecule-803643.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(trifluoromethyl)pyrimidine-2-carbaldehyde
IUPAC Traditional name
5-(trifluoromethyl)pyrimidine-2-carbaldehyde
Synonyms
5-(TRIFLUOROMETHYL)PYRIMIDINE-2-CARBALDEHYDE
CAS Number
944900-00-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O20340 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O20340 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) 1.7145247  LogD (pH = 7.4) 1.7145251 
Log P 1.7145251  Molar Refractivity 34.9277 cm3
Polarizability 11.973585 Å3 Polar Surface Area 42.85 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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