2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]butan-1-amine

C12H13F3N2S — CID 65220738

IUPAC2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]butan-1-amine
SMILESCCC(CN)c1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C12H13F3N2S/c1-2-7(6-16)11-17-9-5-8(12(13,14)15)3-4-10(9)18-11/h3-5,7H,2,6,16H2,1H3
InChIKeyVOSFDLKRRDADLA-UHFFFAOYSA-N
MW274.31 g/mol
LogP3.77
Rot. Bonds3

About 2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]butan-1-amine

2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]butan-1-amine (PubChem CID 65220738) has the molecular formula C12H13F3N2S and a molecular weight of 274.31 g/mol. Its IUPAC name is 2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]butan-1-amine.

Molecular Properties

Compound Name2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]butan-1-amine
PubChem CID65220738
Molecular FormulaC12H13F3N2S
Molecular Weight274.31 g/mol
Exact Mass274.08
IUPAC Name2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]butan-1-amine
SMILESCCC(CN)c1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C12H13F3N2S/c1-2-7(6-16)11-17-9-5-8(12(13,14)15)3-4-10(9)18-11/h3-5,7H,2,6,16H2,1H3
InChIKeyVOSFDLKRRDADLA-UHFFFAOYSA-N
XLogP3.77
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]butan-1-amine?
The IUPAC name of 2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]butan-1-amine (CID 65220738) is 2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]butan-1-amine.
What is the SMILES notation for 2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]butan-1-amine?
The canonical SMILES for 2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]butan-1-amine is CCC(CN)c1nc2cc(C(F)(F)F)ccc2s1.
What is the InChIKey of 2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]butan-1-amine?
The InChIKey is VOSFDLKRRDADLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2S/c1-2-7(6-16)11-17-9-5-8(12(13,14)15)3-4-10(9)18-11/h3-5,7H,2,6,16H2,1H3.
What are the key properties of 2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]butan-1-amine?
2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]butan-1-amine has a molecular weight of 274.31 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]butan-1-amine is sourced from PubChem (CID 65220738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).