2,2,2-trifluoro-N-[[2-(3-methoxypentan-3-yl)-1,3-thiazol-4-yl]methyl]ethanamine

C12H19F3N2OS — CID 102929559

IUPAC2,2,2-trifluoro-N-[[2-(3-methoxypentan-3-yl)-1,3-thiazol-4-yl]methyl]ethanamine
SMILESCCC(CC)(OC)c1nc(CNCC(F)(F)F)cs1
InChIInChI=1S/C12H19F3N2OS/c1-4-11(5-2,18-3)10-17-9(7-19-10)6-16-8-12(13,14)15/h7,16H,4-6,8H2,1-3H3
InChIKeyTYBYTHQLLPEDSE-UHFFFAOYSA-N
MW296.36 g/mol
LogP3.46
Rot. Bonds7

About 2,2,2-trifluoro-N-[[2-(3-methoxypentan-3-yl)-1,3-thiazol-4-yl]methyl]ethanamine

2,2,2-trifluoro-N-[[2-(3-methoxypentan-3-yl)-1,3-thiazol-4-yl]methyl]ethanamine (PubChem CID 102929559) has the molecular formula C12H19F3N2OS and a molecular weight of 296.36 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[[2-(3-methoxypentan-3-yl)-1,3-thiazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[[2-(3-methoxypentan-3-yl)-1,3-thiazol-4-yl]methyl]ethanamine
PubChem CID102929559
Molecular FormulaC12H19F3N2OS
Molecular Weight296.36 g/mol
Exact Mass296.12
IUPAC Name2,2,2-trifluoro-N-[[2-(3-methoxypentan-3-yl)-1,3-thiazol-4-yl]methyl]ethanamine
SMILESCCC(CC)(OC)c1nc(CNCC(F)(F)F)cs1
InChIInChI=1S/C12H19F3N2OS/c1-4-11(5-2,18-3)10-17-9(7-19-10)6-16-8-12(13,14)15/h7,16H,4-6,8H2,1-3H3
InChIKeyTYBYTHQLLPEDSE-UHFFFAOYSA-N
XLogP3.46
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[[2-(3-methoxypentan-3-yl)-1,3-thiazol-4-yl]methyl]ethanamine?
The IUPAC name of 2,2,2-trifluoro-N-[[2-(3-methoxypentan-3-yl)-1,3-thiazol-4-yl]methyl]ethanamine (CID 102929559) is 2,2,2-trifluoro-N-[[2-(3-methoxypentan-3-yl)-1,3-thiazol-4-yl]methyl]ethanamine.
What is the SMILES notation for 2,2,2-trifluoro-N-[[2-(3-methoxypentan-3-yl)-1,3-thiazol-4-yl]methyl]ethanamine?
The canonical SMILES for 2,2,2-trifluoro-N-[[2-(3-methoxypentan-3-yl)-1,3-thiazol-4-yl]methyl]ethanamine is CCC(CC)(OC)c1nc(CNCC(F)(F)F)cs1.
What is the InChIKey of 2,2,2-trifluoro-N-[[2-(3-methoxypentan-3-yl)-1,3-thiazol-4-yl]methyl]ethanamine?
The InChIKey is TYBYTHQLLPEDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2OS/c1-4-11(5-2,18-3)10-17-9(7-19-10)6-16-8-12(13,14)15/h7,16H,4-6,8H2,1-3H3.
What are the key properties of 2,2,2-trifluoro-N-[[2-(3-methoxypentan-3-yl)-1,3-thiazol-4-yl]methyl]ethanamine?
2,2,2-trifluoro-N-[[2-(3-methoxypentan-3-yl)-1,3-thiazol-4-yl]methyl]ethanamine has a molecular weight of 296.36 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[[2-(3-methoxypentan-3-yl)-1,3-thiazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 102929559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).