1-[2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazol-4-yl]-2-methylbutan-1-amine

C12H20F2N2OS — CID 103151365

IUPAC1-[2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazol-4-yl]-2-methylbutan-1-amine
SMILESCCC(C)C(N)c1csc(CCOCC(F)F)n1
InChIInChI=1S/C12H20F2N2OS/c1-3-8(2)12(15)9-7-18-11(16-9)4-5-17-6-10(13)14/h7-8,10,12H,3-6,15H2,1-2H3
InChIKeyPYJUVMZZFLDTOK-UHFFFAOYSA-N
MW278.37 g/mol
LogP3.01
Rot. Bonds8

About 1-[2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazol-4-yl]-2-methylbutan-1-amine

1-[2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazol-4-yl]-2-methylbutan-1-amine (PubChem CID 103151365) has the molecular formula C12H20F2N2OS and a molecular weight of 278.37 g/mol. Its IUPAC name is 1-[2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazol-4-yl]-2-methylbutan-1-amine.

Molecular Properties

Compound Name1-[2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazol-4-yl]-2-methylbutan-1-amine
PubChem CID103151365
Molecular FormulaC12H20F2N2OS
Molecular Weight278.37 g/mol
Exact Mass278.13
IUPAC Name1-[2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazol-4-yl]-2-methylbutan-1-amine
SMILESCCC(C)C(N)c1csc(CCOCC(F)F)n1
InChIInChI=1S/C12H20F2N2OS/c1-3-8(2)12(15)9-7-18-11(16-9)4-5-17-6-10(13)14/h7-8,10,12H,3-6,15H2,1-2H3
InChIKeyPYJUVMZZFLDTOK-UHFFFAOYSA-N
XLogP3.01
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 53.01
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 1-[2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazol-4-yl]-2-methylbutan-1-amine?
The IUPAC name of 1-[2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazol-4-yl]-2-methylbutan-1-amine (CID 103151365) is 1-[2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazol-4-yl]-2-methylbutan-1-amine.
What is the SMILES notation for 1-[2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazol-4-yl]-2-methylbutan-1-amine?
The canonical SMILES for 1-[2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazol-4-yl]-2-methylbutan-1-amine is CCC(C)C(N)c1csc(CCOCC(F)F)n1.
What is the InChIKey of 1-[2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazol-4-yl]-2-methylbutan-1-amine?
The InChIKey is PYJUVMZZFLDTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2N2OS/c1-3-8(2)12(15)9-7-18-11(16-9)4-5-17-6-10(13)14/h7-8,10,12H,3-6,15H2,1-2H3.
What are the key properties of 1-[2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazol-4-yl]-2-methylbutan-1-amine?
1-[2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazol-4-yl]-2-methylbutan-1-amine has a molecular weight of 278.37 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazol-4-yl]-2-methylbutan-1-amine is sourced from PubChem (CID 103151365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).