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

C13H22F2N2O2S — CID 103150639

IUPACN-[[2-[2-(2,2-difluoroethoxy)ethyl]-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1sc(CCOCC(F)F)nc1COC
InChIInChI=1S/C13H22F2N2O2S/c1-3-5-16-7-11-10(8-18-2)17-13(20-11)4-6-19-9-12(14)15/h12,16H,3-9H2,1-2H3
InChIKeyBJHGFVWAXPXPCZ-UHFFFAOYSA-N
MW308.39 g/mol
LogP2.61
Rot. Bonds11

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

N-[[2-[2-(2,2-difluoroethoxy)ethyl]-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine (PubChem CID 103150639) has the molecular formula C13H22F2N2O2S and a molecular weight of 308.39 g/mol. Its IUPAC name is N-[[2-[2-(2,2-difluoroethoxy)ethyl]-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-[2-(2,2-difluoroethoxy)ethyl]-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
PubChem CID103150639
Molecular FormulaC13H22F2N2O2S
Molecular Weight308.39 g/mol
Exact Mass308.14
IUPAC NameN-[[2-[2-(2,2-difluoroethoxy)ethyl]-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1sc(CCOCC(F)F)nc1COC
InChIInChI=1S/C13H22F2N2O2S/c1-3-5-16-7-11-10(8-18-2)17-13(20-11)4-6-19-9-12(14)15/h12,16H,3-9H2,1-2H3
InChIKeyBJHGFVWAXPXPCZ-UHFFFAOYSA-N
XLogP2.61
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 52.61
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-[[2-[2-(2,2-difluoroethoxy)ethyl]-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-[2-(2,2-difluoroethoxy)ethyl]-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine (CID 103150639) is N-[[2-[2-(2,2-difluoroethoxy)ethyl]-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-[2-(2,2-difluoroethoxy)ethyl]-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-[2-(2,2-difluoroethoxy)ethyl]-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine is CCCNCc1sc(CCOCC(F)F)nc1COC.
What is the InChIKey of N-[[2-[2-(2,2-difluoroethoxy)ethyl]-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The InChIKey is BJHGFVWAXPXPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F2N2O2S/c1-3-5-16-7-11-10(8-18-2)17-13(20-11)4-6-19-9-12(14)15/h12,16H,3-9H2,1-2H3.
What are the key properties of N-[[2-[2-(2,2-difluoroethoxy)ethyl]-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
N-[[2-[2-(2,2-difluoroethoxy)ethyl]-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine has a molecular weight of 308.39 g/mol, XLogP of 2.61, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[2-(2,2-difluoroethoxy)ethyl]-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 103150639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).