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1060805-58-4 molecular structure
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1-[4-(trifluoromethyl)pyridin-2-yl]cyclopropane-1-carboxylic acid

ChemBase ID: 815121
Molecular Formular: C10H8F3NO2
Molecular Mass: 231.1712296
Monoisotopic Mass: 231.05071316
SMILES and InChIs

SMILES:
C1(CC1)(C(=O)O)c1nccc(c1)C(F)(F)F
Canonical SMILES:
OC(=O)C1(CC1)c1nccc(c1)C(F)(F)F
InChI:
InChI=1S/C10H8F3NO2/c11-10(12,13)6-1-4-14-7(5-6)9(2-3-9)8(15)16/h1,4-5H,2-3H2,(H,15,16)
InChIKey:
VDBOSOKZPOFASX-UHFFFAOYSA-N

Cite this record

CBID:815121 http://www.chembase.cn/molecule-815121.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[4-(trifluoromethyl)pyridin-2-yl]cyclopropane-1-carboxylic acid
IUPAC Traditional name
1-[4-(trifluoromethyl)pyridin-2-yl]cyclopropane-1-carboxylic acid
Synonyms
1-(4-(trifluoromethyl)pyridin-2-yl)cyclopropanecarboxylic acid
CAS Number
1060805-58-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O37375 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O37375 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Lipinski's Rule of Five true  Acid pKa 3.0299635 
H Acceptors H Donor
LogD (pH = 5.5) 0.24866435  LogD (pH = 7.4) -1.0936666 
Log P 1.3174168  Molar Refractivity 48.0837 cm3
Polarizability 17.946003 Å3 Polar Surface Area 50.19 Å2
Rotatable Bonds

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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