N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-(2,2-difluoroethoxy)ethanamine

C12H20F2N2OS — CID 103081109

IUPACN-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-(2,2-difluoroethoxy)ethanamine
SMILESCC(C)(C)c1nc(CNCCOCC(F)F)cs1
InChIInChI=1S/C12H20F2N2OS/c1-12(2,3)11-16-9(8-18-11)6-15-4-5-17-7-10(13)14/h8,10,15H,4-7H2,1-3H3
InChIKeyOUNOEJRWUFEPPB-UHFFFAOYSA-N
MW278.37 g/mol
LogP2.81
Rot. Bonds7

About N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-(2,2-difluoroethoxy)ethanamine

N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-(2,2-difluoroethoxy)ethanamine (PubChem CID 103081109) has the molecular formula C12H20F2N2OS and a molecular weight of 278.37 g/mol. Its IUPAC name is N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-(2,2-difluoroethoxy)ethanamine.

Molecular Properties

Compound NameN-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-(2,2-difluoroethoxy)ethanamine
PubChem CID103081109
Molecular FormulaC12H20F2N2OS
Molecular Weight278.37 g/mol
Exact Mass278.13
IUPAC NameN-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-(2,2-difluoroethoxy)ethanamine
SMILESCC(C)(C)c1nc(CNCCOCC(F)F)cs1
InChIInChI=1S/C12H20F2N2OS/c1-12(2,3)11-16-9(8-18-11)6-15-4-5-17-7-10(13)14/h8,10,15H,4-7H2,1-3H3
InChIKeyOUNOEJRWUFEPPB-UHFFFAOYSA-N
XLogP2.81
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-tert-butyl-1,3-thiazol-4-yl)methyl]-2-(2,2-difluoroethoxy)ethanamine?
The IUPAC name of N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-(2,2-difluoroethoxy)ethanamine (CID 103081109) is N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-(2,2-difluoroethoxy)ethanamine.
What is the SMILES notation for N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-(2,2-difluoroethoxy)ethanamine?
The canonical SMILES for N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-(2,2-difluoroethoxy)ethanamine is CC(C)(C)c1nc(CNCCOCC(F)F)cs1.
What is the InChIKey of N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-(2,2-difluoroethoxy)ethanamine?
The InChIKey is OUNOEJRWUFEPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2N2OS/c1-12(2,3)11-16-9(8-18-11)6-15-4-5-17-7-10(13)14/h8,10,15H,4-7H2,1-3H3.
What are the key properties of N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-(2,2-difluoroethoxy)ethanamine?
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-(2,2-difluoroethoxy)ethanamine has a molecular weight of 278.37 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-(2,2-difluoroethoxy)ethanamine is sourced from PubChem (CID 103081109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).