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234450-33-0 molecular structure
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{3-[(trifluoromethyl)sulfanyl]phenyl}methanamine

ChemBase ID: 94427
Molecular Formular: C8H8F3NS
Molecular Mass: 207.2160296
Monoisotopic Mass: 207.03295492
SMILES and InChIs

SMILES:
NCc1cc(ccc1)SC(F)(F)F
Canonical SMILES:
NCc1cccc(c1)SC(F)(F)F
InChI:
InChI=1S/C8H8F3NS/c9-8(10,11)13-7-3-1-2-6(4-7)5-12/h1-4H,5,12H2
InChIKey:
YPPYNSNXKGEPFF-UHFFFAOYSA-N

Cite this record

CBID:94427 http://www.chembase.cn/molecule-94427.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{3-[(trifluoromethyl)sulfanyl]phenyl}methanamine
IUPAC Traditional name
{3-[(trifluoromethyl)sulfanyl]phenyl}methanamine
Synonyms
3-[(Trifluoromethyl)sulphanyl]benzylamine
3-[(Trifluoromethyl)thio]benzylamine 98%
CAS Number
234450-33-0
MDL Number
MFCD00236344
PubChem SID
162081081
PubChem CID
2777873

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2777873 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.09616265  LogD (pH = 7.4) 1.1472169 
Log P 3.0677404  Molar Refractivity 47.5169 cm3
Polarizability 17.854258 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Corrosive/Stench expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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