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330796-48-0 molecular structure
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4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)aniline

ChemBase ID: 17936
Molecular Formular: C12H16F3N3
Molecular Mass: 259.2707496
Monoisotopic Mass: 259.12963219
SMILES and InChIs

SMILES:
c1(N2CCN(CC2)C)c(cc(cc1)N)C(F)(F)F
Canonical SMILES:
CN1CCN(CC1)c1ccc(cc1C(F)(F)F)N
InChI:
InChI=1S/C12H16F3N3/c1-17-4-6-18(7-5-17)11-3-2-9(16)8-10(11)12(13,14)15/h2-3,8H,4-7,16H2,1H3
InChIKey:
PRIMSUJUKMYIQS-UHFFFAOYSA-N

Cite this record

CBID:17936 http://www.chembase.cn/molecule-17936.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)aniline
IUPAC Traditional name
4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)aniline
Synonyms
4-(4-Methyl-piperazin-1-yl)-3-trifluoromethyl-phenylamine
4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)aniline
CAS Number
330796-48-0
MDL Number
MFCD07791534
PubChem SID
160981243
PubChem CID
6500400

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6500400 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.28813118  LogD (pH = 7.4) 1.4807167 
Log P 1.9773318  Molar Refractivity 67.2108 cm3
Polarizability 23.682861 Å3 Polar Surface Area 32.5 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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