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299165-24-5 molecular structure
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3-amino-3-[2-(trifluoromethyl)phenyl]propanoic acid

ChemBase ID: 816290
Molecular Formular: C10H10F3NO2
Molecular Mass: 233.1871096
Monoisotopic Mass: 233.06636323
SMILES and InChIs

SMILES:
C(=O)(CC(c1c(cccc1)C(F)(F)F)N)O
Canonical SMILES:
OC(=O)CC(c1ccccc1C(F)(F)F)N
InChI:
InChI=1S/C10H10F3NO2/c11-10(12,13)7-4-2-1-3-6(7)8(14)5-9(15)16/h1-4,8H,5,14H2,(H,15,16)
InChIKey:
MXKROQQTKYAUJB-UHFFFAOYSA-N

Cite this record

CBID:816290 http://www.chembase.cn/molecule-816290.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-3-[2-(trifluoromethyl)phenyl]propanoic acid
IUPAC Traditional name
3-amino-3-[2-(trifluoromethyl)phenyl]propanoic acid
Synonyms
3-AMINO-3-(2-TRIFLUOROMETHYL-PHENYL)-PROPIONIC ACID
CAS Number
299165-24-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O40456 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O40456 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4349053  H Acceptors
H Donor LogD (pH = 5.5) -0.5139672 
LogD (pH = 7.4) -0.51349944  Log P -0.51198655 
Molar Refractivity 50.9593 cm3 Polarizability 19.132328 Å3
Polar Surface Area 63.32 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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