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910443-97-9 molecular structure
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3-amino-2-{[4-(trifluoromethyl)phenyl]methyl}propanoic acid

ChemBase ID: 809944
Molecular Formular: C11H12F3NO2
Molecular Mass: 247.2136896
Monoisotopic Mass: 247.08201329
SMILES and InChIs

SMILES:
C(=O)(C(CN)Cc1ccc(cc1)C(F)(F)F)O
Canonical SMILES:
NCC(C(=O)O)Cc1ccc(cc1)C(F)(F)F
InChI:
InChI=1S/C11H12F3NO2/c12-11(13,14)9-3-1-7(2-4-9)5-8(6-15)10(16)17/h1-4,8H,5-6,15H2,(H,16,17)
InChIKey:
KBLVKDPSCFLUFK-UHFFFAOYSA-N

Cite this record

CBID:809944 http://www.chembase.cn/molecule-809944.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-2-{[4-(trifluoromethyl)phenyl]methyl}propanoic acid
IUPAC Traditional name
3-amino-2-{[4-(trifluoromethyl)phenyl]methyl}propanoic acid
Synonyms
3-AMINO-2-(4-(TRIFLUOROMETHYL)BENZYL)PROPANOIC ACID
CAS Number
910443-97-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O28240 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O28240 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.548822  H Acceptors
H Donor LogD (pH = 5.5) -0.17781791 
LogD (pH = 7.4) -0.17457013  Log P -0.17421386 
Molar Refractivity 55.947 cm3 Polarizability 20.932173 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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