5-[2-(trifluoromethyl)phenoxy]-1,3-benzothiazol-4-amine

C14H9F3N2OS — CID 43451471

IUPAC5-[2-(trifluoromethyl)phenoxy]-1,3-benzothiazol-4-amine
SMILESNc1c(Oc2ccccc2C(F)(F)F)ccc2scnc12
InChIInChI=1S/C14H9F3N2OS/c15-14(16,17)8-3-1-2-4-9(8)20-10-5-6-11-13(12(10)18)19-7-21-11/h1-7H,18H2
InChIKeyPHMNTOZVSQHADI-UHFFFAOYSA-N
MW310.30 g/mol
LogP4.69
Rot. Bonds2

About 5-[2-(trifluoromethyl)phenoxy]-1,3-benzothiazol-4-amine

5-[2-(trifluoromethyl)phenoxy]-1,3-benzothiazol-4-amine (PubChem CID 43451471) has the molecular formula C14H9F3N2OS and a molecular weight of 310.30 g/mol. Its IUPAC name is 5-[2-(trifluoromethyl)phenoxy]-1,3-benzothiazol-4-amine.

Molecular Properties

Compound Name5-[2-(trifluoromethyl)phenoxy]-1,3-benzothiazol-4-amine
PubChem CID43451471
Molecular FormulaC14H9F3N2OS
Molecular Weight310.30 g/mol
Exact Mass310.04
IUPAC Name5-[2-(trifluoromethyl)phenoxy]-1,3-benzothiazol-4-amine
SMILESNc1c(Oc2ccccc2C(F)(F)F)ccc2scnc12
InChIInChI=1S/C14H9F3N2OS/c15-14(16,17)8-3-1-2-4-9(8)20-10-5-6-11-13(12(10)18)19-7-21-11/h1-7H,18H2
InChIKeyPHMNTOZVSQHADI-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 5-[2-(trifluoromethyl)phenoxy]-1,3-benzothiazol-4-amine?
The IUPAC name of 5-[2-(trifluoromethyl)phenoxy]-1,3-benzothiazol-4-amine (CID 43451471) is 5-[2-(trifluoromethyl)phenoxy]-1,3-benzothiazol-4-amine.
What is the SMILES notation for 5-[2-(trifluoromethyl)phenoxy]-1,3-benzothiazol-4-amine?
The canonical SMILES for 5-[2-(trifluoromethyl)phenoxy]-1,3-benzothiazol-4-amine is Nc1c(Oc2ccccc2C(F)(F)F)ccc2scnc12.
What is the InChIKey of 5-[2-(trifluoromethyl)phenoxy]-1,3-benzothiazol-4-amine?
The InChIKey is PHMNTOZVSQHADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N2OS/c15-14(16,17)8-3-1-2-4-9(8)20-10-5-6-11-13(12(10)18)19-7-21-11/h1-7H,18H2.
What are the key properties of 5-[2-(trifluoromethyl)phenoxy]-1,3-benzothiazol-4-amine?
5-[2-(trifluoromethyl)phenoxy]-1,3-benzothiazol-4-amine 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 5-[2-(trifluoromethyl)phenoxy]-1,3-benzothiazol-4-amine is sourced from PubChem (CID 43451471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).