methyl 3-[3,7-bis(trifluoromethyl)phenothiazin-10-yl]propanoate

C18H13F6NO2S — CID 118595853

IUPACmethyl 3-[3,7-bis(trifluoromethyl)phenothiazin-10-yl]propanoate
SMILESCOC(=O)CCN1c2ccc(C(F)(F)F)cc2Sc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C18H13F6NO2S/c1-27-16(26)6-7-25-12-4-2-10(17(19,20)21)8-14(12)28-15-9-11(18(22,23)24)3-5-13(15)25/h2-5,8-9H,6-7H2,1H3
InChIKeyPBUIHHVRKJAFBR-UHFFFAOYSA-N
MW421.36 g/mol
LogP5.89
Rot. Bonds3

About methyl 3-[3,7-bis(trifluoromethyl)phenothiazin-10-yl]propanoate

methyl 3-[3,7-bis(trifluoromethyl)phenothiazin-10-yl]propanoate (PubChem CID 118595853) has the molecular formula C18H13F6NO2S and a molecular weight of 421.36 g/mol. Its IUPAC name is methyl 3-[3,7-bis(trifluoromethyl)phenothiazin-10-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3,7-bis(trifluoromethyl)phenothiazin-10-yl]propanoate
PubChem CID118595853
Molecular FormulaC18H13F6NO2S
Molecular Weight421.36 g/mol
Exact Mass421.06
IUPAC Namemethyl 3-[3,7-bis(trifluoromethyl)phenothiazin-10-yl]propanoate
SMILESCOC(=O)CCN1c2ccc(C(F)(F)F)cc2Sc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C18H13F6NO2S/c1-27-16(26)6-7-25-12-4-2-10(17(19,20)21)8-14(12)28-15-9-11(18(22,23)24)3-5-13(15)25/h2-5,8-9H,6-7H2,1H3
InChIKeyPBUIHHVRKJAFBR-UHFFFAOYSA-N
XLogP5.89
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.36
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(trifluoromethyl)phenyl]methyl 3-phenothiazin-10-ylpropanoate
CID 2392015
methyl 5-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxopentanoate
CID 146009587
methyl 2-(3,7-dithiophen-2-ylphenothiazin-10-yl)acetate
CID 122390054
methyl 4-oxo-4-[2-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]butanoate
CID 108808751
methyl 4-[2,4-bis(trifluoromethyl)phenyl]-4-oxobutanoate
CID 146008638
methyl 3-[2-iodo-5-(trifluoromethyl)phenyl]propanoate
CID 129319237
methyl 4-[2-hydroxy-5-(trifluoromethyl)phenyl]-4-oxobutanoate
CID 82550609
methyl 3-[1-cyano-3-oxo-6-(trifluoromethyl)-1H-isoindol-2-yl]propanoate
CID 110449065
methyl 2-[2-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]acetate
CID 170999571
methyl 2-(4-methoxy-4-oxobutoxy)-4-(trifluoromethyl)benzoate
CID 59845787
methyl 3-(9H-acridin-10-yl)propanoate
CID 129155450
methyl 3-[2-amino-4-(trifluoromethyl)phenoxy]propanoate
CID 82007655

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3,7-bis(trifluoromethyl)phenothiazin-10-yl]propanoate?
The IUPAC name of methyl 3-[3,7-bis(trifluoromethyl)phenothiazin-10-yl]propanoate (CID 118595853) is methyl 3-[3,7-bis(trifluoromethyl)phenothiazin-10-yl]propanoate.
What is the SMILES notation for methyl 3-[3,7-bis(trifluoromethyl)phenothiazin-10-yl]propanoate?
The canonical SMILES for methyl 3-[3,7-bis(trifluoromethyl)phenothiazin-10-yl]propanoate is COC(=O)CCN1c2ccc(C(F)(F)F)cc2Sc2cc(C(F)(F)F)ccc21.
What is the InChIKey of methyl 3-[3,7-bis(trifluoromethyl)phenothiazin-10-yl]propanoate?
The InChIKey is PBUIHHVRKJAFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F6NO2S/c1-27-16(26)6-7-25-12-4-2-10(17(19,20)21)8-14(12)28-15-9-11(18(22,23)24)3-5-13(15)25/h2-5,8-9H,6-7H2,1H3.
What are the key properties of methyl 3-[3,7-bis(trifluoromethyl)phenothiazin-10-yl]propanoate?
methyl 3-[3,7-bis(trifluoromethyl)phenothiazin-10-yl]propanoate has a molecular weight of 421.36 g/mol, XLogP of 5.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3,7-bis(trifluoromethyl)phenothiazin-10-yl]propanoate is sourced from PubChem (CID 118595853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).