N-[[4-(methoxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]propan-2-amine

C13H21F3N2O2S — CID 103150640

IUPACN-[[4-(methoxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]propan-2-amine
SMILESCOCc1nc(CCOCC(F)(F)F)sc1CNC(C)C
InChIInChI=1S/C13H21F3N2O2S/c1-9(2)17-6-11-10(7-19-3)18-12(21-11)4-5-20-8-13(14,15)16/h9,17H,4-8H2,1-3H3
InChIKeySCUIOUKYQOFGIA-UHFFFAOYSA-N
MW326.38 g/mol
LogP2.91
Rot. Bonds9

About N-[[4-(methoxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]propan-2-amine

N-[[4-(methoxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]propan-2-amine (PubChem CID 103150640) has the molecular formula C13H21F3N2O2S and a molecular weight of 326.38 g/mol. Its IUPAC name is N-[[4-(methoxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[4-(methoxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]propan-2-amine
PubChem CID103150640
Molecular FormulaC13H21F3N2O2S
Molecular Weight326.38 g/mol
Exact Mass326.13
IUPAC NameN-[[4-(methoxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]propan-2-amine
SMILESCOCc1nc(CCOCC(F)(F)F)sc1CNC(C)C
InChIInChI=1S/C13H21F3N2O2S/c1-9(2)17-6-11-10(7-19-3)18-12(21-11)4-5-20-8-13(14,15)16/h9,17H,4-8H2,1-3H3
InChIKeySCUIOUKYQOFGIA-UHFFFAOYSA-N
XLogP2.91
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[4-(methoxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]propan-2-amine?
The IUPAC name of N-[[4-(methoxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]propan-2-amine (CID 103150640) is N-[[4-(methoxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[4-(methoxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[4-(methoxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]propan-2-amine is COCc1nc(CCOCC(F)(F)F)sc1CNC(C)C.
What is the InChIKey of N-[[4-(methoxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]propan-2-amine?
The InChIKey is SCUIOUKYQOFGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O2S/c1-9(2)17-6-11-10(7-19-3)18-12(21-11)4-5-20-8-13(14,15)16/h9,17H,4-8H2,1-3H3.
What are the key properties of N-[[4-(methoxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]propan-2-amine?
N-[[4-(methoxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]propan-2-amine has a molecular weight of 326.38 g/mol, XLogP of 2.91, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(methoxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]propan-2-amine is sourced from PubChem (CID 103150640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).