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672906-75-1 molecular structure
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[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl](ethyl)amine

ChemBase ID: 798800
Molecular Formular: C12H13F6N
Molecular Mass: 285.2287392
Monoisotopic Mass: 285.09521874
SMILES and InChIs

SMILES:
[C@@H](C)(NCC)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Canonical SMILES:
CCN[C@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C
InChI:
InChI=1S/C12H13F6N/c1-3-19-7(2)8-4-9(11(13,14)15)6-10(5-8)12(16,17)18/h4-7,19H,3H2,1-2H3/t7-/m0/s1
InChIKey:
JIIKPRUZFBFLKD-ZETCQYMHSA-N

Cite this record

CBID:798800 http://www.chembase.cn/molecule-798800.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl](ethyl)amine
IUPAC Traditional name
[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl](ethyl)amine
Synonyms
(S)-1-(3,5-bis(trifluoromethyl)phenyl)-N-ethylethanamine
CAS Number
672906-75-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O12281 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O12281 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.8903651  LogD (pH = 7.4) 1.9989817 
Log P 4.0606747  Molar Refractivity 60.4208 cm3
Polarizability 21.678368 Å3 Polar Surface Area 12.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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