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162103627 molecular structure
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4-{[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl}butanoic acid

ChemBase ID: 71528
Molecular Formular: C12H11ClF3NO3
Molecular Mass: 309.6688496
Monoisotopic Mass: 309.03795556
SMILES and InChIs

SMILES:
C(c1cc(c(cc1)Cl)NC(=O)CCCC(=O)O)(F)(F)F
Canonical SMILES:
O=C(Nc1cc(ccc1Cl)C(F)(F)F)CCCC(=O)O
InChI:
InChI=1S/C12H11ClF3NO3/c13-8-5-4-7(12(14,15)16)6-9(8)17-10(18)2-1-3-11(19)20/h4-6H,1-3H2,(H,17,18)(H,19,20)
InChIKey:
CIAMUHJMDCFJFT-UHFFFAOYSA-N

Cite this record

CBID:71528 http://www.chembase.cn/molecule-71528.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl}butanoic acid
IUPAC Traditional name
4-{[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl}butanoic acid
Synonyms
5-{[2-Chloro-5-(trifluoromethyl)phenyl]-amino}-5-oxopentanoic acid
PubChem SID
162103627
PubChem CID
4196478

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 4196478 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6769552  H Acceptors
H Donor LogD (pH = 5.5) 1.1412122 
LogD (pH = 7.4) -0.35233304  Log P 2.9622808 
Molar Refractivity 67.1938 cm3 Polarizability 24.57174 Å3
Polar Surface Area 66.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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