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205873-26-3 molecular structure
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methyl[(1S,2S)-2-(methylamino)-1,2-bis[3-(trifluoromethyl)phenyl]ethyl]amine

ChemBase ID: 138481
Molecular Formular: C18H18F6N2
Molecular Mass: 376.3393392
Monoisotopic Mass: 376.13741791
SMILES and InChIs

SMILES:
CN[C@@H](c1cccc(c1)C(F)(F)F)[C@H](c1cccc(c1)C(F)(F)F)NC
Canonical SMILES:
CN[C@H]([C@H](c1cccc(c1)C(F)(F)F)NC)c1cccc(c1)C(F)(F)F
InChI:
InChI=1S/C18H18F6N2/c1-25-15(11-5-3-7-13(9-11)17(19,20)21)16(26-2)12-6-4-8-14(10-12)18(22,23)24/h3-10,15-16,25-26H,1-2H3/t15-,16-/m0/s1
InChIKey:
SBGOGHODWUZHIY-HOTGVXAUSA-N

Cite this record

CBID:138481 http://www.chembase.cn/molecule-138481.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl[(1S,2S)-2-(methylamino)-1,2-bis[3-(trifluoromethyl)phenyl]ethyl]amine
IUPAC Traditional name
methyl[(1S,2S)-2-(methylamino)-1,2-bis[3-(trifluoromethyl)phenyl]ethyl]amine
Synonyms
(1S,2S)-(-)-N,N′-Dimethyl-1,2-bis[3-(trifluoromethyl)phenyl]-1,2-ethanediamine
(1S,2S)-(-)-N,N′-Dimethyl-1,2-bis[3-(trifluoromethyl)phenyl]ethylenediamine
(1S,2S)-(-)-N,N′-Dimethyl-1,2-bis[3-(trifluoromethyl)phenyl]-1,2-ethanediamine
(1S,2S)-(-)-N,N′-二甲基-1,2-双[3-(三氟甲基)苯基]-1,2-乙二胺
(1S,2S)-(-)-N,N′-二甲基-1,2-双[3-(三氟甲基)苯基]乙二胺
(1S,2S)-(-)-N,N′-二甲基-1,2-双[3-(三氟甲基)苯基]-1,2-乙二胺
CAS Number
205873-26-3
MDL Number
MFCD00075561
PubChem SID
162232736
PubChem CID
7018190

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7018190 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.9305826  LogD (pH = 7.4) 3.056308 
Log P 4.7668953  Molar Refractivity 87.9308 cm3
Polarizability 32.49519 Å3 Polar Surface Area 24.06 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
113-115 °C(lit.) expand Show data source
114-118 °C(lit.) expand Show data source
Optical Rotation
[α]20/D -15°, c = 0.5 in chloroform expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
H413 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
99% expand Show data source
Empirical Formula (Hill Notation)
C18H18F6N2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 707538 external link
Packaging
100 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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