3-(3-aminophenyl)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one

C13H11F3N2OS — CID 106784783

IUPAC3-(3-aminophenyl)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one
SMILESNc1cccc(CCC(=O)c2cnc(C(F)(F)F)s2)c1
InChIInChI=1S/C13H11F3N2OS/c14-13(15,16)12-18-7-11(20-12)10(19)5-4-8-2-1-3-9(17)6-8/h1-3,6-7H,4-5,17H2
InChIKeyIILSSNAKIANTBI-UHFFFAOYSA-N
MW300.31 g/mol
LogP3.56
Rot. Bonds4

About 3-(3-aminophenyl)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one

3-(3-aminophenyl)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one (PubChem CID 106784783) has the molecular formula C13H11F3N2OS and a molecular weight of 300.31 g/mol. Its IUPAC name is 3-(3-aminophenyl)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-aminophenyl)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one
PubChem CID106784783
Molecular FormulaC13H11F3N2OS
Molecular Weight300.31 g/mol
Exact Mass300.05
IUPAC Name3-(3-aminophenyl)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one
SMILESNc1cccc(CCC(=O)c2cnc(C(F)(F)F)s2)c1
InChIInChI=1S/C13H11F3N2OS/c14-13(15,16)12-18-7-11(20-12)10(19)5-4-8-2-1-3-9(17)6-8/h1-3,6-7H,4-5,17H2
InChIKeyIILSSNAKIANTBI-UHFFFAOYSA-N
XLogP3.56
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-aminophenyl)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one?
The IUPAC name of 3-(3-aminophenyl)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one (CID 106784783) is 3-(3-aminophenyl)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one.
What is the SMILES notation for 3-(3-aminophenyl)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one?
The canonical SMILES for 3-(3-aminophenyl)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one is Nc1cccc(CCC(=O)c2cnc(C(F)(F)F)s2)c1.
What is the InChIKey of 3-(3-aminophenyl)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one?
The InChIKey is IILSSNAKIANTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2OS/c14-13(15,16)12-18-7-11(20-12)10(19)5-4-8-2-1-3-9(17)6-8/h1-3,6-7H,4-5,17H2.
What are the key properties of 3-(3-aminophenyl)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one?
3-(3-aminophenyl)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one has a molecular weight of 300.31 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminophenyl)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one is sourced from PubChem (CID 106784783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).