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54672-12-7 molecular structure
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1-N,1-N-dimethyl-2-(trifluoromethyl)benzene-1,4-diamine

ChemBase ID: 47782
Molecular Formular: C9H11F3N2
Molecular Mass: 204.1922496
Monoisotopic Mass: 204.08743302
SMILES and InChIs

SMILES:
c1(C(F)(F)F)c(ccc(c1)N)N(C)C
Canonical SMILES:
Nc1ccc(c(c1)C(F)(F)F)N(C)C
InChI:
InChI=1S/C9H11F3N2/c1-14(2)8-4-3-6(13)5-7(8)9(10,11)12/h3-5H,13H2,1-2H3
InChIKey:
ZQEWNTUETRXSRX-UHFFFAOYSA-N

Cite this record

CBID:47782 http://www.chembase.cn/molecule-47782.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-N,1-N-dimethyl-2-(trifluoromethyl)benzene-1,4-diamine
IUPAC Traditional name
1-N,1-N-dimethyl-2-(trifluoromethyl)benzene-1,4-diamine
Synonyms
N-1,N-1-Dimethyl-2-(trifluoromethyl)-1,4-benzenediamine
N~1~,N~1~-dimethyl-2-(trifluoromethyl)-1,4-benzenediamine
CAS Number
54672-12-7
MDL Number
MFCD10686579
PubChem SID
162052545
PubChem CID
17605588

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 17605588 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0359414  LogD (pH = 7.4) 2.128887 
Log P 2.1302123  Molar Refractivity 51.1607 cm3
Polarizability 17.426489 Å3 Polar Surface Area 29.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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