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1675-46-3 molecular structure
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10-(3-chloropropyl)-2-(trifluoromethyl)-10H-phenothiazine

ChemBase ID: 164649
Molecular Formular: C16H13ClF3NS
Molecular Mass: 343.7943296
Monoisotopic Mass: 343.04093276
SMILES and InChIs

SMILES:
c1ccc2c(c1)N(c1c(S2)ccc(c1)C(F)(F)F)CCCCl
Canonical SMILES:
ClCCCN1c2cc(ccc2Sc2c1cccc2)C(F)(F)F
InChI:
InChI=1S/C16H13ClF3NS/c17-8-3-9-21-12-4-1-2-5-14(12)22-15-7-6-11(10-13(15)21)16(18,19)20/h1-2,4-7,10H,3,8-9H2
InChIKey:
BZEJZIAESDBOJX-UHFFFAOYSA-N

Cite this record

CBID:164649 http://www.chembase.cn/molecule-164649.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
10-(3-chloropropyl)-2-(trifluoromethyl)-10H-phenothiazine
IUPAC Traditional name
10-(3-chloropropyl)-2-(trifluoromethyl)phenothiazine
Synonyms
10-(3-Chloropropyl)-2-(trifluoromethyl)-phenothiazine
10-(3-Chloropropyl)-2-trifluoromethylphenothiazine
2-Trifluoromethyl-10-(3-chloropropyl)phenothiazine
10-(3-Chloropropyl)-2-(trifluoromethyl)-10H-phenothiazine
CAS Number
1675-46-3
PubChem SID
162258784
PubChem CID
74294

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C380310 external link Add to cart
PubChem 74294 external link
Data Source Data ID Price
TRC
C380310 external link Add to cart Please log in.
Data Source Data ID
PubChem 74294 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.4546494  LogD (pH = 7.4) 5.4546494 
Log P 5.4546494  Molar Refractivity 86.2494 cm3
Polarizability 31.741325 Å3 Polar Surface Area 3.24 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetone expand Show data source
Dichloromethane expand Show data source
Methanol expand Show data source
Apperance
Off-White Crystalline Materlal expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C380310 external link
Metabolite of Fluphenazine.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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