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865471-20-1 molecular structure
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2-(morpholin-4-yl)-5-(trifluoromethyl)benzoic acid

ChemBase ID: 101383
Molecular Formular: C12H12F3NO3
Molecular Mass: 275.2237896
Monoisotopic Mass: 275.07692791
SMILES and InChIs

SMILES:
c1(c(N2CCOCC2)ccc(C(F)(F)F)c1)C(=O)O
Canonical SMILES:
OC(=O)c1cc(ccc1N1CCOCC1)C(F)(F)F
InChI:
InChI=1S/C12H12F3NO3/c13-12(14,15)8-1-2-10(9(7-8)11(17)18)16-3-5-19-6-4-16/h1-2,7H,3-6H2,(H,17,18)
InChIKey:
PRECFTDWCNEEDB-UHFFFAOYSA-N

Cite this record

CBID:101383 http://www.chembase.cn/molecule-101383.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(morpholin-4-yl)-5-(trifluoromethyl)benzoic acid
IUPAC Traditional name
2-(morpholin-4-yl)-5-(trifluoromethyl)benzoic acid
Synonyms
2-morpholino-5-(trifluoromethyl)benzoic acid
CAS Number
865471-20-1
MDL Number
MFCD09025883
PubChem SID
162086757
PubChem CID
24229572

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Maybridge
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Data Source Data ID
PubChem 24229572 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.358824  H Acceptors
H Donor LogD (pH = 5.5) 1.2285109 
LogD (pH = 7.4) -0.5211858  Log P 2.3982205 
Molar Refractivity 62.791 cm3 Polarizability 22.460411 Å3
Polar Surface Area 49.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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