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62351-58-0 molecular structure
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3-methoxy-N-(2,2,2-trifluoroethyl)aniline

ChemBase ID: 118008
Molecular Formular: C9H10F3NO
Molecular Mass: 205.1770096
Monoisotopic Mass: 205.07144861
SMILES and InChIs

SMILES:
C(CNc1cc(OC)ccc1)(F)(F)F
Canonical SMILES:
COc1cccc(c1)NCC(F)(F)F
InChI:
InChI=1S/C9H10F3NO/c1-14-8-4-2-3-7(5-8)13-6-9(10,11)12/h2-5,13H,6H2,1H3
InChIKey:
KVBSCPYTIJHXRX-UHFFFAOYSA-N

Cite this record

CBID:118008 http://www.chembase.cn/molecule-118008.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methoxy-N-(2,2,2-trifluoroethyl)aniline
IUPAC Traditional name
3-methoxy-N-(2,2,2-trifluoroethyl)aniline
Synonyms
(3-methoxyphenyl)(2,2,2-trifluoroethyl)amine
CAS Number
62351-58-0
MDL Number
MFCD11154204
PubChem SID
162091125
PubChem CID
23236498

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Life Chemicals
F2167-0097 external link Add to cart Please log in.
Data Source Data ID
PubChem 23236498 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.101798  H Acceptors
H Donor LogD (pH = 5.5) 2.2434385 
LogD (pH = 7.4) 2.2434487  Log P 2.243449 
Molar Refractivity 48.1651 cm3 Polarizability 17.030224 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
2.30876 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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