N-[[2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine

C9H13F3N2S — CID 61392601

IUPACN-[[2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1cnc(CC(F)(F)F)s1
InChIInChI=1S/C9H13F3N2S/c1-2-3-13-5-7-6-14-8(15-7)4-9(10,11)12/h6,13H,2-5H2,1H3
InChIKeyHDRPSKRJJXBLKG-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.75
Rot. Bonds5

About N-[[2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine

N-[[2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine (PubChem CID 61392601) has the molecular formula C9H13F3N2S and a molecular weight of 238.28 g/mol. Its IUPAC name is N-[[2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
PubChem CID61392601
Molecular FormulaC9H13F3N2S
Molecular Weight238.28 g/mol
Exact Mass238.08
IUPAC NameN-[[2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1cnc(CC(F)(F)F)s1
InChIInChI=1S/C9H13F3N2S/c1-2-3-13-5-7-6-14-8(15-7)4-9(10,11)12/h6,13H,2-5H2,1H3
InChIKeyHDRPSKRJJXBLKG-UHFFFAOYSA-N
XLogP2.75
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine (CID 61392601) is N-[[2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine is CCCNCc1cnc(CC(F)(F)F)s1.
What is the InChIKey of N-[[2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The InChIKey is HDRPSKRJJXBLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2S/c1-2-3-13-5-7-6-14-8(15-7)4-9(10,11)12/h6,13H,2-5H2,1H3.
What are the key properties of N-[[2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
N-[[2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine has a molecular weight of 238.28 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 61392601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).