4-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)oxy]-3-(trifluoromethyl)aniline

C12H12F3N3OS — CID 65273676

IUPAC4-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)oxy]-3-(trifluoromethyl)aniline
SMILESCC(C)c1nsc(Oc2ccc(N)cc2C(F)(F)F)n1
InChIInChI=1S/C12H12F3N3OS/c1-6(2)10-17-11(20-18-10)19-9-4-3-7(16)5-8(9)12(13,14)15/h3-6H,16H2,1-2H3
InChIKeyPEFGNDRXKUWLDP-UHFFFAOYSA-N
MW303.31 g/mol
LogP4.05
Rot. Bonds3

About 4-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)oxy]-3-(trifluoromethyl)aniline

4-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)oxy]-3-(trifluoromethyl)aniline (PubChem CID 65273676) has the molecular formula C12H12F3N3OS and a molecular weight of 303.31 g/mol. Its IUPAC name is 4-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)oxy]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)oxy]-3-(trifluoromethyl)aniline
PubChem CID65273676
Molecular FormulaC12H12F3N3OS
Molecular Weight303.31 g/mol
Exact Mass303.07
IUPAC Name4-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)oxy]-3-(trifluoromethyl)aniline
SMILESCC(C)c1nsc(Oc2ccc(N)cc2C(F)(F)F)n1
InChIInChI=1S/C12H12F3N3OS/c1-6(2)10-17-11(20-18-10)19-9-4-3-7(16)5-8(9)12(13,14)15/h3-6H,16H2,1-2H3
InChIKeyPEFGNDRXKUWLDP-UHFFFAOYSA-N
XLogP4.05
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)oxy]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)oxy]-3-(trifluoromethyl)aniline (CID 65273676) is 4-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)oxy]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)oxy]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)oxy]-3-(trifluoromethyl)aniline is CC(C)c1nsc(Oc2ccc(N)cc2C(F)(F)F)n1.
What is the InChIKey of 4-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)oxy]-3-(trifluoromethyl)aniline?
The InChIKey is PEFGNDRXKUWLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3OS/c1-6(2)10-17-11(20-18-10)19-9-4-3-7(16)5-8(9)12(13,14)15/h3-6H,16H2,1-2H3.
What are the key properties of 4-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)oxy]-3-(trifluoromethyl)aniline?
4-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)oxy]-3-(trifluoromethyl)aniline has a molecular weight of 303.31 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)oxy]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 65273676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).