Home > Compound List > Compound details
27312-94-3 molecular structure
click picture or here to close

3-chloro-1-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propan-1-one

ChemBase ID: 11239
Molecular Formular: C16H11ClF3NOS
Molecular Mass: 357.7778496
Monoisotopic Mass: 357.02019732
SMILES and InChIs

SMILES:
N1(c2c(Sc3c1cccc3)ccc(C(F)(F)F)c2)C(=O)CCCl
Canonical SMILES:
ClCCC(=O)N1c2cc(ccc2Sc2c1cccc2)C(F)(F)F
InChI:
InChI=1S/C16H11ClF3NOS/c17-8-7-15(22)21-11-3-1-2-4-13(11)23-14-6-5-10(9-12(14)21)16(18,19)20/h1-6,9H,7-8H2
InChIKey:
FXICIRYKSSFPAZ-UHFFFAOYSA-N

Cite this record

CBID:11239 http://www.chembase.cn/molecule-11239.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-1-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propan-1-one
IUPAC Traditional name
3-chloro-1-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-one
Synonyms
3-Chloro-1-(2-trifluoromethyl-phenothiazin-10-yl)-propan-1-one
3-chloro-1-(2-(trifluoromethyl)-10H-phenothiazin-10-yl)propan-1-one
CAS Number
27312-94-3
MDL Number
MFCD00771900
PubChem SID
160974546
PubChem CID
1830892

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1830892 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.628973  H Acceptors
H Donor LogD (pH = 5.5) 4.6006894 
LogD (pH = 7.4) 4.6006894  Log P 4.6006894 
Molar Refractivity 85.8669 cm3 Polarizability 31.869215 Å3
Polar Surface Area 20.31 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle