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774178-39-1 molecular structure
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(3R)-3-amino-3-[4-(trifluoromethyl)phenyl]propanoic acid

ChemBase ID: 812787
Molecular Formular: C10H10F3NO2
Molecular Mass: 233.1871096
Monoisotopic Mass: 233.06636323
SMILES and InChIs

SMILES:
C(=O)(C[C@H](c1ccc(cc1)C(F)(F)F)N)O
Canonical SMILES:
N[C@@H](c1ccc(cc1)C(F)(F)F)CC(=O)O
InChI:
InChI=1S/C10H10F3NO2/c11-10(12,13)7-3-1-6(2-4-7)8(14)5-9(15)16/h1-4,8H,5,14H2,(H,15,16)/t8-/m1/s1
InChIKey:
ABDRZHVLIRZFQO-MRVPVSSYSA-N

Cite this record

CBID:812787 http://www.chembase.cn/molecule-812787.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R)-3-amino-3-[4-(trifluoromethyl)phenyl]propanoic acid
IUPAC Traditional name
(3R)-3-amino-3-[4-(trifluoromethyl)phenyl]propanoic acid
Synonyms
(R)-3-AMINO-3-(4-TRIFLUOROMETHYL-PHENYL)-PROPIONIC ACID
CAS Number
774178-39-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O33473 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4348104  H Acceptors
H Donor LogD (pH = 5.5) -0.51399755 
LogD (pH = 7.4) -0.5125386  Log P -0.5116291 
Molar Refractivity 50.9593 cm3 Polarizability 19.132318 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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