N-(2-methylbutyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine

C13H15F3N2S — CID 63547160

IUPACN-(2-methylbutyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
SMILESCCC(C)CNc1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C13H15F3N2S/c1-3-8(2)7-17-12-18-10-6-9(13(14,15)16)4-5-11(10)19-12/h4-6,8H,3,7H2,1-2H3,(H,17,18)
InChIKeyJVAKFMWMSMNDSO-UHFFFAOYSA-N
MW288.34 g/mol
LogP4.77
Rot. Bonds4

About N-(2-methylbutyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine

N-(2-methylbutyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine (PubChem CID 63547160) has the molecular formula C13H15F3N2S and a molecular weight of 288.34 g/mol. Its IUPAC name is N-(2-methylbutyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-(2-methylbutyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
PubChem CID63547160
Molecular FormulaC13H15F3N2S
Molecular Weight288.34 g/mol
Exact Mass288.09
IUPAC NameN-(2-methylbutyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
SMILESCCC(C)CNc1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C13H15F3N2S/c1-3-8(2)7-17-12-18-10-6-9(13(14,15)16)4-5-11(10)19-12/h4-6,8H,3,7H2,1-2H3,(H,17,18)
InChIKeyJVAKFMWMSMNDSO-UHFFFAOYSA-N
XLogP4.77
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylbutyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine?
The IUPAC name of N-(2-methylbutyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine (CID 63547160) is N-(2-methylbutyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-(2-methylbutyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for N-(2-methylbutyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine is CCC(C)CNc1nc2cc(C(F)(F)F)ccc2s1.
What is the InChIKey of N-(2-methylbutyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine?
The InChIKey is JVAKFMWMSMNDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2S/c1-3-8(2)7-17-12-18-10-6-9(13(14,15)16)4-5-11(10)19-12/h4-6,8H,3,7H2,1-2H3,(H,17,18).
What are the key properties of N-(2-methylbutyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine?
N-(2-methylbutyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine has a molecular weight of 288.34 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylbutyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 63547160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).