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1008737-00-5 molecular structure
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2-[2-(trifluoromethyl)pyridin-4-yl]acetic acid

ChemBase ID: 815752
Molecular Formular: C8H6F3NO2
Molecular Mass: 205.1339496
Monoisotopic Mass: 205.0350631
SMILES and InChIs

SMILES:
C(C(=O)O)c1cc(ncc1)C(F)(F)F
Canonical SMILES:
OC(=O)Cc1ccnc(c1)C(F)(F)F
InChI:
InChI=1S/C8H6F3NO2/c9-8(10,11)6-3-5(1-2-12-6)4-7(13)14/h1-3H,4H2,(H,13,14)
InChIKey:
RLWKWLRQVHPBDQ-UHFFFAOYSA-N

Cite this record

CBID:815752 http://www.chembase.cn/molecule-815752.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[2-(trifluoromethyl)pyridin-4-yl]acetic acid
IUPAC Traditional name
[2-(trifluoromethyl)pyridin-4-yl]acetic acid
Synonyms
2-(2-(trifluoromethyl)pyridin-4-yl)acetic acid
CAS Number
1008737-00-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O38163 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O38163 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.36561  H Acceptors
H Donor LogD (pH = 5.5) -0.4762975 
LogD (pH = 7.4) -1.7574939  Log P 1.6570204 
Molar Refractivity 40.8104 cm3 Polarizability 15.071148 Å3
Polar Surface Area 50.19 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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