1-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]pentan-2-ol

C13H15F3N2OS — CID 133342940

IUPAC1-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]pentan-2-ol
SMILESCCCC(O)CNc1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C13H15F3N2OS/c1-2-3-9(19)7-17-12-18-10-6-8(13(14,15)16)4-5-11(10)20-12/h4-6,9,19H,2-3,7H2,1H3,(H,17,18)
InChIKeyRJUONRGPGPBKRA-UHFFFAOYSA-N
MW304.34 g/mol
LogP3.89
Rot. Bonds5

About 1-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]pentan-2-ol

1-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]pentan-2-ol (PubChem CID 133342940) has the molecular formula C13H15F3N2OS and a molecular weight of 304.34 g/mol. Its IUPAC name is 1-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]pentan-2-ol.

Molecular Properties

Compound Name1-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]pentan-2-ol
PubChem CID133342940
Molecular FormulaC13H15F3N2OS
Molecular Weight304.34 g/mol
Exact Mass304.09
IUPAC Name1-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]pentan-2-ol
SMILESCCCC(O)CNc1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C13H15F3N2OS/c1-2-3-9(19)7-17-12-18-10-6-8(13(14,15)16)4-5-11(10)20-12/h4-6,9,19H,2-3,7H2,1H3,(H,17,18)
InChIKeyRJUONRGPGPBKRA-UHFFFAOYSA-N
XLogP3.89
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]pentan-2-ol?
The IUPAC name of 1-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]pentan-2-ol (CID 133342940) is 1-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]pentan-2-ol.
What is the SMILES notation for 1-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]pentan-2-ol?
The canonical SMILES for 1-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]pentan-2-ol is CCCC(O)CNc1nc2cc(C(F)(F)F)ccc2s1.
What is the InChIKey of 1-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]pentan-2-ol?
The InChIKey is RJUONRGPGPBKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2OS/c1-2-3-9(19)7-17-12-18-10-6-8(13(14,15)16)4-5-11(10)20-12/h4-6,9,19H,2-3,7H2,1H3,(H,17,18).
What are the key properties of 1-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]pentan-2-ol?
1-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]pentan-2-ol has a molecular weight of 304.34 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]pentan-2-ol is sourced from PubChem (CID 133342940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).