[4-methoxy-2-(trifluoromethyl)phenyl]-phenothiazin-10-ylmethanone

C21H14F3NO2S — CID 127053174

IUPAC[4-methoxy-2-(trifluoromethyl)phenyl]-phenothiazin-10-ylmethanone
SMILESCOc1ccc(C(=O)N2c3ccccc3Sc3ccccc32)c(C(F)(F)F)c1
InChIInChI=1S/C21H14F3NO2S/c1-27-13-10-11-14(15(12-13)21(22,23)24)20(26)25-16-6-2-4-8-18(16)28-19-9-5-3-7-17(19)25/h2-12H,1H3
InChIKeyFEKQREDSRFJAMD-UHFFFAOYSA-N
MW401.41 g/mol
LogP6.16
Rot. Bonds2

About [4-methoxy-2-(trifluoromethyl)phenyl]-phenothiazin-10-ylmethanone

[4-methoxy-2-(trifluoromethyl)phenyl]-phenothiazin-10-ylmethanone (PubChem CID 127053174) has the molecular formula C21H14F3NO2S and a molecular weight of 401.41 g/mol. Its IUPAC name is [4-methoxy-2-(trifluoromethyl)phenyl]-phenothiazin-10-ylmethanone.

Molecular Properties

Compound Name[4-methoxy-2-(trifluoromethyl)phenyl]-phenothiazin-10-ylmethanone
PubChem CID127053174
Molecular FormulaC21H14F3NO2S
Molecular Weight401.41 g/mol
Exact Mass401.07
IUPAC Name[4-methoxy-2-(trifluoromethyl)phenyl]-phenothiazin-10-ylmethanone
SMILESCOc1ccc(C(=O)N2c3ccccc3Sc3ccccc32)c(C(F)(F)F)c1
InChIInChI=1S/C21H14F3NO2S/c1-27-13-10-11-14(15(12-13)21(22,23)24)20(26)25-16-6-2-4-8-18(16)28-19-9-5-3-7-17(19)25/h2-12H,1H3
InChIKeyFEKQREDSRFJAMD-UHFFFAOYSA-N
XLogP6.16
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.41
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-methoxy-2-(trifluoromethyl)phenyl]-phenothiazin-10-ylmethanone?
The IUPAC name of [4-methoxy-2-(trifluoromethyl)phenyl]-phenothiazin-10-ylmethanone (CID 127053174) is [4-methoxy-2-(trifluoromethyl)phenyl]-phenothiazin-10-ylmethanone.
What is the SMILES notation for [4-methoxy-2-(trifluoromethyl)phenyl]-phenothiazin-10-ylmethanone?
The canonical SMILES for [4-methoxy-2-(trifluoromethyl)phenyl]-phenothiazin-10-ylmethanone is COc1ccc(C(=O)N2c3ccccc3Sc3ccccc32)c(C(F)(F)F)c1.
What is the InChIKey of [4-methoxy-2-(trifluoromethyl)phenyl]-phenothiazin-10-ylmethanone?
The InChIKey is FEKQREDSRFJAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3NO2S/c1-27-13-10-11-14(15(12-13)21(22,23)24)20(26)25-16-6-2-4-8-18(16)28-19-9-5-3-7-17(19)25/h2-12H,1H3.
What are the key properties of [4-methoxy-2-(trifluoromethyl)phenyl]-phenothiazin-10-ylmethanone?
[4-methoxy-2-(trifluoromethyl)phenyl]-phenothiazin-10-ylmethanone has a molecular weight of 401.41 g/mol, XLogP of 6.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-2-(trifluoromethyl)phenyl]-phenothiazin-10-ylmethanone is sourced from PubChem (CID 127053174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).