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444143-45-7 molecular structure
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4-[3,5-bis(trifluoromethyl)phenyl]aniline

ChemBase ID: 93976
Molecular Formular: C14H9F6N
Molecular Mass: 305.2183792
Monoisotopic Mass: 305.06391861
SMILES and InChIs

SMILES:
Nc1ccc(cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Canonical SMILES:
Nc1ccc(cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChI:
InChI=1S/C14H9F6N/c15-13(16,17)10-5-9(6-11(7-10)14(18,19)20)8-1-3-12(21)4-2-8/h1-7H,21H2
InChIKey:
MGGUROGTKGUOGP-UHFFFAOYSA-N

Cite this record

CBID:93976 http://www.chembase.cn/molecule-93976.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[3,5-bis(trifluoromethyl)phenyl]aniline
IUPAC Traditional name
4-[3,5-bis(trifluoromethyl)phenyl]aniline
Synonyms
4-[3,5-(Bis(trifluoromethyl)phenyl]aniline
3',5'-Bis(trifluoroMethyl)-[1,1'-biphenyl]-4-aMine
CAS Number
444143-45-7
MDL Number
MFCD05154989
PubChem SID
162080631
PubChem CID
2782755

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2782755 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.5433087  LogD (pH = 7.4) 4.5471926 
Log P 4.547242  Molar Refractivity 67.842 cm3
Polarizability 24.628965 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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