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382-14-9 molecular structure
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3-bromo-1,1,1-trifluoro-2-(trifluoromethyl)propane

ChemBase ID: 11851
Molecular Formular: C4H3BrF6
Molecular Mass: 244.9610392
Monoisotopic Mass: 243.93223142
SMILES and InChIs

SMILES:
C(C(C(F)(F)F)CBr)(F)(F)F
Canonical SMILES:
BrCC(C(F)(F)F)C(F)(F)F
InChI:
InChI=1S/C4H3BrF6/c5-1-2(3(6,7)8)4(9,10)11/h2H,1H2
InChIKey:
BQNGWIBVQDAJNJ-UHFFFAOYSA-N

Cite this record

CBID:11851 http://www.chembase.cn/molecule-11851.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-1,1,1-trifluoro-2-(trifluoromethyl)propane
IUPAC Traditional name
3-bromo-1,1,1-trifluoro-2-(trifluoromethyl)propane
Synonyms
2-(Bromomethyl)-1,1,1,3,3,3-hexafluoropropane
2-(Bromomethyl)-1,1,1,3,3,3-hexafluoro-propane
CAS Number
382-14-9
MDL Number
MFCD04038269
PubChem SID
160975158
PubChem CID
2782260

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2782260 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8334496  LogD (pH = 7.4) 2.8334496 
Log P 2.8334496  Molar Refractivity 29.7534 cm3
Polarizability 11.170822 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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