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

C12H15F3N2OS — CID 55112081

IUPAC2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol
SMILESOC1CCCc2nc(N(CC(F)(F)F)C3CC3)sc21
InChIInChI=1S/C12H15F3N2OS/c13-12(14,15)6-17(7-4-5-7)11-16-8-2-1-3-9(18)10(8)19-11/h7,9,18H,1-6H2
InChIKeyTXBDQUSJANDORO-UHFFFAOYSA-N
MW292.33 g/mol
LogP3.04
Rot. Bonds3

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

2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol (PubChem CID 55112081) has the molecular formula C12H15F3N2OS and a molecular weight of 292.33 g/mol. Its IUPAC name is 2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol.

Molecular Properties

Compound Name2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol
PubChem CID55112081
Molecular FormulaC12H15F3N2OS
Molecular Weight292.33 g/mol
Exact Mass292.09
IUPAC Name2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol
SMILESOC1CCCc2nc(N(CC(F)(F)F)C3CC3)sc21
InChIInChI=1S/C12H15F3N2OS/c13-12(14,15)6-17(7-4-5-7)11-16-8-2-1-3-9(18)10(8)19-11/h7,9,18H,1-6H2
InChIKeyTXBDQUSJANDORO-UHFFFAOYSA-N
XLogP3.04
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol with MolForge

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Related Compounds

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CID 62752988
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CID 62752990
CID 62752990
CID 62752998
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CID 62753179
CID 62753179
CID 62753344
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CID 62753346
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CID 62753516
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CID 62753517

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol?
The IUPAC name of 2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol (CID 55112081) is 2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol.
What is the SMILES notation for 2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol?
The canonical SMILES for 2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol is OC1CCCc2nc(N(CC(F)(F)F)C3CC3)sc21.
What is the InChIKey of 2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol?
The InChIKey is TXBDQUSJANDORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2OS/c13-12(14,15)6-17(7-4-5-7)11-16-8-2-1-3-9(18)10(8)19-11/h7,9,18H,1-6H2.
What are the key properties of 2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol?
2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol has a molecular weight of 292.33 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol is sourced from PubChem (CID 55112081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).