4-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine

C9H7F3N2OS — CID 14674481

IUPAC4-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine
SMILESCc1cc(OC(F)(F)F)cc2sc(N)nc12
InChIInChI=1S/C9H7F3N2OS/c1-4-2-5(15-9(10,11)12)3-6-7(4)14-8(13)16-6/h2-3H,1H3,(H2,13,14)
InChIKeyCPQKVEKLSQDHRI-UHFFFAOYSA-N
MW248.23 g/mol
LogP3.09
Rot. Bonds1

About 4-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine

4-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine (PubChem CID 14674481) has the molecular formula C9H7F3N2OS and a molecular weight of 248.23 g/mol. Its IUPAC name is 4-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name4-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine
PubChem CID14674481
Molecular FormulaC9H7F3N2OS
Molecular Weight248.23 g/mol
Exact Mass248.02
IUPAC Name4-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine
SMILESCc1cc(OC(F)(F)F)cc2sc(N)nc12
InChIInChI=1S/C9H7F3N2OS/c1-4-2-5(15-9(10,11)12)3-6-7(4)14-8(13)16-6/h2-3H,1H3,(H2,13,14)
InChIKeyCPQKVEKLSQDHRI-UHFFFAOYSA-N
XLogP3.09
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine?
The IUPAC name of 4-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine (CID 14674481) is 4-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 4-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine?
The canonical SMILES for 4-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine is Cc1cc(OC(F)(F)F)cc2sc(N)nc12.
What is the InChIKey of 4-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine?
The InChIKey is CPQKVEKLSQDHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2OS/c1-4-2-5(15-9(10,11)12)3-6-7(4)14-8(13)16-6/h2-3H,1H3,(H2,13,14).
What are the key properties of 4-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine?
4-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine has a molecular weight of 248.23 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 14674481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).