4-(2,1-benzothiazol-3-yloxy)-3-(trifluoromethyl)aniline

C14H9F3N2OS — CID 66354034

IUPAC4-(2,1-benzothiazol-3-yloxy)-3-(trifluoromethyl)aniline
SMILESNc1ccc(Oc2snc3ccccc23)c(C(F)(F)F)c1
InChIInChI=1S/C14H9F3N2OS/c15-14(16,17)10-7-8(18)5-6-12(10)20-13-9-3-1-2-4-11(9)19-21-13/h1-7H,18H2
InChIKeyNKAUYVUAKWSKJB-UHFFFAOYSA-N
MW310.30 g/mol
LogP4.69
Rot. Bonds2

About 4-(2,1-benzothiazol-3-yloxy)-3-(trifluoromethyl)aniline

4-(2,1-benzothiazol-3-yloxy)-3-(trifluoromethyl)aniline (PubChem CID 66354034) has the molecular formula C14H9F3N2OS and a molecular weight of 310.30 g/mol. Its IUPAC name is 4-(2,1-benzothiazol-3-yloxy)-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-(2,1-benzothiazol-3-yloxy)-3-(trifluoromethyl)aniline
PubChem CID66354034
Molecular FormulaC14H9F3N2OS
Molecular Weight310.30 g/mol
Exact Mass310.04
IUPAC Name4-(2,1-benzothiazol-3-yloxy)-3-(trifluoromethyl)aniline
SMILESNc1ccc(Oc2snc3ccccc23)c(C(F)(F)F)c1
InChIInChI=1S/C14H9F3N2OS/c15-14(16,17)10-7-8(18)5-6-12(10)20-13-9-3-1-2-4-11(9)19-21-13/h1-7H,18H2
InChIKeyNKAUYVUAKWSKJB-UHFFFAOYSA-N
XLogP4.69
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 54.69
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 4-(2,1-benzothiazol-3-yloxy)-3-(trifluoromethyl)aniline?
The IUPAC name of 4-(2,1-benzothiazol-3-yloxy)-3-(trifluoromethyl)aniline (CID 66354034) is 4-(2,1-benzothiazol-3-yloxy)-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-(2,1-benzothiazol-3-yloxy)-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-(2,1-benzothiazol-3-yloxy)-3-(trifluoromethyl)aniline is Nc1ccc(Oc2snc3ccccc23)c(C(F)(F)F)c1.
What is the InChIKey of 4-(2,1-benzothiazol-3-yloxy)-3-(trifluoromethyl)aniline?
The InChIKey is NKAUYVUAKWSKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N2OS/c15-14(16,17)10-7-8(18)5-6-12(10)20-13-9-3-1-2-4-11(9)19-21-13/h1-7H,18H2.
What are the key properties of 4-(2,1-benzothiazol-3-yloxy)-3-(trifluoromethyl)aniline?
4-(2,1-benzothiazol-3-yloxy)-3-(trifluoromethyl)aniline has a molecular weight of 310.30 g/mol, XLogP of 4.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,1-benzothiazol-3-yloxy)-3-(trifluoromethyl)aniline is sourced from PubChem (CID 66354034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).