methyl 4-[[2-(trifluoromethyl)phenothiazin-10-yl]methyl]benzoate

C22H16F3NO2S — CID 139570613

IUPACmethyl 4-[[2-(trifluoromethyl)phenothiazin-10-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)cc1
InChIInChI=1S/C22H16F3NO2S/c1-28-21(27)15-8-6-14(7-9-15)13-26-17-4-2-3-5-19(17)29-20-11-10-16(12-18(20)26)22(23,24)25/h2-12H,13H2,1H3
InChIKeyQOHBGBREBRKCLF-UHFFFAOYSA-N
MW415.44 g/mol
LogP6.29
Rot. Bonds3

About methyl 4-[[2-(trifluoromethyl)phenothiazin-10-yl]methyl]benzoate

methyl 4-[[2-(trifluoromethyl)phenothiazin-10-yl]methyl]benzoate (PubChem CID 139570613) has the molecular formula C22H16F3NO2S and a molecular weight of 415.44 g/mol. Its IUPAC name is methyl 4-[[2-(trifluoromethyl)phenothiazin-10-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(trifluoromethyl)phenothiazin-10-yl]methyl]benzoate
PubChem CID139570613
Molecular FormulaC22H16F3NO2S
Molecular Weight415.44 g/mol
Exact Mass415.09
IUPAC Namemethyl 4-[[2-(trifluoromethyl)phenothiazin-10-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)cc1
InChIInChI=1S/C22H16F3NO2S/c1-28-21(27)15-8-6-14(7-9-15)13-26-17-4-2-3-5-19(17)29-20-11-10-16(12-18(20)26)22(23,24)25/h2-12H,13H2,1H3
InChIKeyQOHBGBREBRKCLF-UHFFFAOYSA-N
XLogP6.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.44
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(trifluoromethyl)phenothiazin-10-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[2-(trifluoromethyl)phenothiazin-10-yl]methyl]benzoate (CID 139570613) is methyl 4-[[2-(trifluoromethyl)phenothiazin-10-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-(trifluoromethyl)phenothiazin-10-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-(trifluoromethyl)phenothiazin-10-yl]methyl]benzoate is COC(=O)c1ccc(CN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)cc1.
What is the InChIKey of methyl 4-[[2-(trifluoromethyl)phenothiazin-10-yl]methyl]benzoate?
The InChIKey is QOHBGBREBRKCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3NO2S/c1-28-21(27)15-8-6-14(7-9-15)13-26-17-4-2-3-5-19(17)29-20-11-10-16(12-18(20)26)22(23,24)25/h2-12H,13H2,1H3.
What are the key properties of methyl 4-[[2-(trifluoromethyl)phenothiazin-10-yl]methyl]benzoate?
methyl 4-[[2-(trifluoromethyl)phenothiazin-10-yl]methyl]benzoate has a molecular weight of 415.44 g/mol, XLogP of 6.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(trifluoromethyl)phenothiazin-10-yl]methyl]benzoate is sourced from PubChem (CID 139570613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).