3-[2-(trifluoromethyl)phenothiazin-10-yl]propanoic acid

C16H12F3NO2S — CID 12736345

IUPAC3-[2-(trifluoromethyl)phenothiazin-10-yl]propanoic acid
SMILESO=C(O)CCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C16H12F3NO2S/c17-16(18,19)10-5-6-14-12(9-10)20(8-7-15(21)22)11-3-1-2-4-13(11)23-14/h1-6,9H,7-8H2,(H,21,22)
InChIKeySQRQLMJQJNNFJA-UHFFFAOYSA-N
MW339.34 g/mol
LogP4.78
Rot. Bonds3

About 3-[2-(trifluoromethyl)phenothiazin-10-yl]propanoic acid

3-[2-(trifluoromethyl)phenothiazin-10-yl]propanoic acid (PubChem CID 12736345) has the molecular formula C16H12F3NO2S and a molecular weight of 339.34 g/mol. Its IUPAC name is 3-[2-(trifluoromethyl)phenothiazin-10-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(trifluoromethyl)phenothiazin-10-yl]propanoic acid
PubChem CID12736345
Molecular FormulaC16H12F3NO2S
Molecular Weight339.34 g/mol
Exact Mass339.05
IUPAC Name3-[2-(trifluoromethyl)phenothiazin-10-yl]propanoic acid
SMILESO=C(O)CCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C16H12F3NO2S/c17-16(18,19)10-5-6-14-12(9-10)20(8-7-15(21)22)11-3-1-2-4-13(11)23-14/h1-6,9H,7-8H2,(H,21,22)
InChIKeySQRQLMJQJNNFJA-UHFFFAOYSA-N
XLogP4.78
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[2-(trifluoromethyl)phenothiazin-10-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(trifluoromethyl)phenothiazin-10-yl]propanoic acid?
The IUPAC name of 3-[2-(trifluoromethyl)phenothiazin-10-yl]propanoic acid (CID 12736345) is 3-[2-(trifluoromethyl)phenothiazin-10-yl]propanoic acid.
What is the SMILES notation for 3-[2-(trifluoromethyl)phenothiazin-10-yl]propanoic acid?
The canonical SMILES for 3-[2-(trifluoromethyl)phenothiazin-10-yl]propanoic acid is O=C(O)CCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21.
What is the InChIKey of 3-[2-(trifluoromethyl)phenothiazin-10-yl]propanoic acid?
The InChIKey is SQRQLMJQJNNFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO2S/c17-16(18,19)10-5-6-14-12(9-10)20(8-7-15(21)22)11-3-1-2-4-13(11)23-14/h1-6,9H,7-8H2,(H,21,22).
What are the key properties of 3-[2-(trifluoromethyl)phenothiazin-10-yl]propanoic acid?
3-[2-(trifluoromethyl)phenothiazin-10-yl]propanoic acid has a molecular weight of 339.34 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(trifluoromethyl)phenothiazin-10-yl]propanoic acid is sourced from PubChem (CID 12736345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).