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62158-95-6 molecular structure
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4-methoxy-N-(2,2,2-trifluoroethyl)aniline

ChemBase ID: 117995
Molecular Formular: C9H10F3NO
Molecular Mass: 205.1770096
Monoisotopic Mass: 205.07144861
SMILES and InChIs

SMILES:
C(CNc1ccc(cc1)OC)(F)(F)F
Canonical SMILES:
COc1ccc(cc1)NCC(F)(F)F
InChI:
InChI=1S/C9H10F3NO/c1-14-8-4-2-7(3-5-8)13-6-9(10,11)12/h2-5,13H,6H2,1H3
InChIKey:
JHQJGUVEMQTBRL-UHFFFAOYSA-N

Cite this record

CBID:117995 http://www.chembase.cn/molecule-117995.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methoxy-N-(2,2,2-trifluoroethyl)aniline
IUPAC Traditional name
4-methoxy-N-(2,2,2-trifluoroethyl)aniline
Synonyms
(4-methoxyphenyl)(2,2,2-trifluoroethyl)amine
4-methoxy-N-(2,2,2-trifluoroethyl)aniline
CAS Number
62158-95-6
MDL Number
MFCD11986939
PubChem SID
162089437
PubChem CID
28585897

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 28585897 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.063837  H Acceptors
H Donor LogD (pH = 5.5) 2.2431312 
LogD (pH = 7.4) 2.243445  Log P 2.243449 
Molar Refractivity 48.1651 cm3 Polarizability 17.029188 Å3
Polar Surface Area 21.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
2.27176 expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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