N-[[2-(3-ethoxypentan-3-yl)-1,3-thiazol-4-yl]methyl]-2,2,2-trifluoroethanamine

C13H21F3N2OS — CID 102929512

IUPACN-[[2-(3-ethoxypentan-3-yl)-1,3-thiazol-4-yl]methyl]-2,2,2-trifluoroethanamine
SMILESCCOC(CC)(CC)c1nc(CNCC(F)(F)F)cs1
InChIInChI=1S/C13H21F3N2OS/c1-4-12(5-2,19-6-3)11-18-10(8-20-11)7-17-9-13(14,15)16/h8,17H,4-7,9H2,1-3H3
InChIKeyFRRYLIHOPGHQDX-UHFFFAOYSA-N
MW310.39 g/mol
LogP3.85
Rot. Bonds8

About N-[[2-(3-ethoxypentan-3-yl)-1,3-thiazol-4-yl]methyl]-2,2,2-trifluoroethanamine

N-[[2-(3-ethoxypentan-3-yl)-1,3-thiazol-4-yl]methyl]-2,2,2-trifluoroethanamine (PubChem CID 102929512) has the molecular formula C13H21F3N2OS and a molecular weight of 310.39 g/mol. Its IUPAC name is N-[[2-(3-ethoxypentan-3-yl)-1,3-thiazol-4-yl]methyl]-2,2,2-trifluoroethanamine.

Molecular Properties

Compound NameN-[[2-(3-ethoxypentan-3-yl)-1,3-thiazol-4-yl]methyl]-2,2,2-trifluoroethanamine
PubChem CID102929512
Molecular FormulaC13H21F3N2OS
Molecular Weight310.39 g/mol
Exact Mass310.13
IUPAC NameN-[[2-(3-ethoxypentan-3-yl)-1,3-thiazol-4-yl]methyl]-2,2,2-trifluoroethanamine
SMILESCCOC(CC)(CC)c1nc(CNCC(F)(F)F)cs1
InChIInChI=1S/C13H21F3N2OS/c1-4-12(5-2,19-6-3)11-18-10(8-20-11)7-17-9-13(14,15)16/h8,17H,4-7,9H2,1-3H3
InChIKeyFRRYLIHOPGHQDX-UHFFFAOYSA-N
XLogP3.85
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-ethoxypentan-3-yl)-1,3-thiazol-4-yl]methyl]-2,2,2-trifluoroethanamine?
The IUPAC name of N-[[2-(3-ethoxypentan-3-yl)-1,3-thiazol-4-yl]methyl]-2,2,2-trifluoroethanamine (CID 102929512) is N-[[2-(3-ethoxypentan-3-yl)-1,3-thiazol-4-yl]methyl]-2,2,2-trifluoroethanamine.
What is the SMILES notation for N-[[2-(3-ethoxypentan-3-yl)-1,3-thiazol-4-yl]methyl]-2,2,2-trifluoroethanamine?
The canonical SMILES for N-[[2-(3-ethoxypentan-3-yl)-1,3-thiazol-4-yl]methyl]-2,2,2-trifluoroethanamine is CCOC(CC)(CC)c1nc(CNCC(F)(F)F)cs1.
What is the InChIKey of N-[[2-(3-ethoxypentan-3-yl)-1,3-thiazol-4-yl]methyl]-2,2,2-trifluoroethanamine?
The InChIKey is FRRYLIHOPGHQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2OS/c1-4-12(5-2,19-6-3)11-18-10(8-20-11)7-17-9-13(14,15)16/h8,17H,4-7,9H2,1-3H3.
What are the key properties of N-[[2-(3-ethoxypentan-3-yl)-1,3-thiazol-4-yl]methyl]-2,2,2-trifluoroethanamine?
N-[[2-(3-ethoxypentan-3-yl)-1,3-thiazol-4-yl]methyl]-2,2,2-trifluoroethanamine has a molecular weight of 310.39 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-ethoxypentan-3-yl)-1,3-thiazol-4-yl]methyl]-2,2,2-trifluoroethanamine is sourced from PubChem (CID 102929512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).