benzyl 2,2-difluoro-2-(10H-phenothiazin-2-yl)acetate

C21H15F2NO2S — CID 170107375

IUPACbenzyl 2,2-difluoro-2-(10H-phenothiazin-2-yl)acetate
SMILESO=C(OCc1ccccc1)C(F)(F)c1ccc2c(c1)Nc1ccccc1S2
InChIInChI=1S/C21H15F2NO2S/c22-21(23,20(25)26-13-14-6-2-1-3-7-14)15-10-11-19-17(12-15)24-16-8-4-5-9-18(16)27-19/h1-12,24H,13H2
InChIKeyADFKTVWEPWMVIK-UHFFFAOYSA-N
MW383.42 g/mol
LogP5.73
Rot. Bonds4

About benzyl 2,2-difluoro-2-(10H-phenothiazin-2-yl)acetate

benzyl 2,2-difluoro-2-(10H-phenothiazin-2-yl)acetate (PubChem CID 170107375) has the molecular formula C21H15F2NO2S and a molecular weight of 383.42 g/mol. Its IUPAC name is benzyl 2,2-difluoro-2-(10H-phenothiazin-2-yl)acetate.

Molecular Properties

Compound Namebenzyl 2,2-difluoro-2-(10H-phenothiazin-2-yl)acetate
PubChem CID170107375
Molecular FormulaC21H15F2NO2S
Molecular Weight383.42 g/mol
Exact Mass383.08
IUPAC Namebenzyl 2,2-difluoro-2-(10H-phenothiazin-2-yl)acetate
SMILESO=C(OCc1ccccc1)C(F)(F)c1ccc2c(c1)Nc1ccccc1S2
InChIInChI=1S/C21H15F2NO2S/c22-21(23,20(25)26-13-14-6-2-1-3-7-14)15-10-11-19-17(12-15)24-16-8-4-5-9-18(16)27-19/h1-12,24H,13H2
InChIKeyADFKTVWEPWMVIK-UHFFFAOYSA-N
XLogP5.73
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.42
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 2,2-difluoro-2-(10H-phenothiazin-2-yl)acetate?
The IUPAC name of benzyl 2,2-difluoro-2-(10H-phenothiazin-2-yl)acetate (CID 170107375) is benzyl 2,2-difluoro-2-(10H-phenothiazin-2-yl)acetate.
What is the SMILES notation for benzyl 2,2-difluoro-2-(10H-phenothiazin-2-yl)acetate?
The canonical SMILES for benzyl 2,2-difluoro-2-(10H-phenothiazin-2-yl)acetate is O=C(OCc1ccccc1)C(F)(F)c1ccc2c(c1)Nc1ccccc1S2.
What is the InChIKey of benzyl 2,2-difluoro-2-(10H-phenothiazin-2-yl)acetate?
The InChIKey is ADFKTVWEPWMVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2NO2S/c22-21(23,20(25)26-13-14-6-2-1-3-7-14)15-10-11-19-17(12-15)24-16-8-4-5-9-18(16)27-19/h1-12,24H,13H2.
What are the key properties of benzyl 2,2-difluoro-2-(10H-phenothiazin-2-yl)acetate?
benzyl 2,2-difluoro-2-(10H-phenothiazin-2-yl)acetate has a molecular weight of 383.42 g/mol, XLogP of 5.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,2-difluoro-2-(10H-phenothiazin-2-yl)acetate is sourced from PubChem (CID 170107375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).