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268733-18-2 molecular structure
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4-bromo-3,5-bis(trifluoromethyl)aniline

ChemBase ID: 180093
Molecular Formular: C8H4BrF6N
Molecular Mass: 308.0184792
Monoisotopic Mass: 306.94313045
SMILES and InChIs

SMILES:
Nc1cc(c(c(c1)C(F)(F)F)Br)C(F)(F)F
Canonical SMILES:
Nc1cc(c(c(c1)C(F)(F)F)Br)C(F)(F)F
InChI:
InChI=1S/C8H4BrF6N/c9-6-4(7(10,11)12)1-3(16)2-5(6)8(13,14)15/h1-2H,16H2
InChIKey:
ZMVAVUAHKPGYTF-UHFFFAOYSA-N

Cite this record

CBID:180093 http://www.chembase.cn/molecule-180093.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-3,5-bis(trifluoromethyl)aniline
IUPAC Traditional name
4-bromo-3,5-bis(trifluoromethyl)aniline
Synonyms
4-Bromo-3,5-bis(trifluoromethyl)aniline
CAS Number
268733-18-2
PubChem SID
164236003
PubChem CID
7018041

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7018041 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.6686256  LogD (pH = 7.4) 3.6687677 
Log P 3.6687694  Molar Refractivity 50.3286 cm3
Polarizability 17.646637 Å3 Polar Surface Area 26.02 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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