2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol

C12H17F3N2OS — CID 62753179

IUPAC2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol
SMILESCC(C)N(CC(F)(F)F)c1nc2c(s1)C(O)CCC2
InChIInChI=1S/C12H17F3N2OS/c1-7(2)17(6-12(13,14)15)11-16-8-4-3-5-9(18)10(8)19-11/h7,9,18H,3-6H2,1-2H3
InChIKeyXQKZXXRJOKCJBF-UHFFFAOYSA-N
MW294.34 g/mol
LogP3.29
Rot. Bonds3

About 2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol

2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol (PubChem CID 62753179) has the molecular formula C12H17F3N2OS and a molecular weight of 294.34 g/mol. Its IUPAC name is 2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol.

Molecular Properties

Compound Name2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol
PubChem CID62753179
Molecular FormulaC12H17F3N2OS
Molecular Weight294.34 g/mol
Exact Mass294.10
IUPAC Name2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol
SMILESCC(C)N(CC(F)(F)F)c1nc2c(s1)C(O)CCC2
InChIInChI=1S/C12H17F3N2OS/c1-7(2)17(6-12(13,14)15)11-16-8-4-3-5-9(18)10(8)19-11/h7,9,18H,3-6H2,1-2H3
InChIKeyXQKZXXRJOKCJBF-UHFFFAOYSA-N
XLogP3.29
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol?
The IUPAC name of 2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol (CID 62753179) is 2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol.
What is the SMILES notation for 2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol?
The canonical SMILES for 2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol is CC(C)N(CC(F)(F)F)c1nc2c(s1)C(O)CCC2.
What is the InChIKey of 2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol?
The InChIKey is XQKZXXRJOKCJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2OS/c1-7(2)17(6-12(13,14)15)11-16-8-4-3-5-9(18)10(8)19-11/h7,9,18H,3-6H2,1-2H3.
What are the key properties of 2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol?
2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol has a molecular weight of 294.34 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol is sourced from PubChem (CID 62753179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).