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237076-69-6 molecular structure
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2-amino-3-[3,5-bis(trifluoromethyl)phenyl]propanoic acid

ChemBase ID: 9510
Molecular Formular: C11H9F6NO2
Molecular Mass: 301.1850792
Monoisotopic Mass: 301.05374785
SMILES and InChIs

SMILES:
C(N)(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)O
Canonical SMILES:
NC(C(=O)O)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChI:
InChI=1S/C11H9F6NO2/c12-10(13,14)6-1-5(3-8(18)9(19)20)2-7(4-6)11(15,16)17/h1-2,4,8H,3,18H2,(H,19,20)
InChIKey:
NMTMNIDBMOGRKI-UHFFFAOYSA-N

Cite this record

CBID:9510 http://www.chembase.cn/molecule-9510.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-3-[3,5-bis(trifluoromethyl)phenyl]propanoic acid
IUPAC Traditional name
2-amino-3-[3,5-bis(trifluoromethyl)phenyl]propanoic acid
Synonyms
3,5-Bis(trifluoromethyl)-DL-phenylalanine
CAS Number
237076-69-6
MDL Number
MFCD00061309
PubChem SID
160972817
PubChem CID
2736178

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 2736178 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.5707  LogD (pH = 7.4) 0.5667274 
Log P 0.5707019  Molar Refractivity 57.0637 cm3
Polarizability 20.750551 Å3 Polar Surface Area 63.32 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 1.1274097 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
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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