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

C12H20F2N2OS — CID 103151324

IUPACN-[[2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazol-4-yl]methyl]butan-2-amine
SMILESCCC(C)NCc1csc(CCOCC(F)F)n1
InChIInChI=1S/C12H20F2N2OS/c1-3-9(2)15-6-10-8-18-12(16-10)4-5-17-7-11(13)14/h8-9,11,15H,3-7H2,1-2H3
InChIKeyBMSMWJCVASYFEK-UHFFFAOYSA-N
MW278.37 g/mol
LogP2.86
Rot. Bonds9

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

N-[[2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazol-4-yl]methyl]butan-2-amine (PubChem CID 103151324) has the molecular formula C12H20F2N2OS and a molecular weight of 278.37 g/mol. Its IUPAC name is N-[[2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazol-4-yl]methyl]butan-2-amine.

Molecular Properties

Compound NameN-[[2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazol-4-yl]methyl]butan-2-amine
PubChem CID103151324
Molecular FormulaC12H20F2N2OS
Molecular Weight278.37 g/mol
Exact Mass278.13
IUPAC NameN-[[2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazol-4-yl]methyl]butan-2-amine
SMILESCCC(C)NCc1csc(CCOCC(F)F)n1
InChIInChI=1S/C12H20F2N2OS/c1-3-9(2)15-6-10-8-18-12(16-10)4-5-17-7-11(13)14/h8-9,11,15H,3-7H2,1-2H3
InChIKeyBMSMWJCVASYFEK-UHFFFAOYSA-N
XLogP2.86
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 52.86
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-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazol-4-yl]methyl]butan-2-amine?
The IUPAC name of N-[[2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazol-4-yl]methyl]butan-2-amine (CID 103151324) is N-[[2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazol-4-yl]methyl]butan-2-amine.
What is the SMILES notation for N-[[2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazol-4-yl]methyl]butan-2-amine?
The canonical SMILES for N-[[2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazol-4-yl]methyl]butan-2-amine is CCC(C)NCc1csc(CCOCC(F)F)n1.
What is the InChIKey of N-[[2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazol-4-yl]methyl]butan-2-amine?
The InChIKey is BMSMWJCVASYFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2N2OS/c1-3-9(2)15-6-10-8-18-12(16-10)4-5-17-7-11(13)14/h8-9,11,15H,3-7H2,1-2H3.
What are the key properties of N-[[2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazol-4-yl]methyl]butan-2-amine?
N-[[2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazol-4-yl]methyl]butan-2-amine has a molecular weight of 278.37 g/mol, XLogP of 2.86, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazol-4-yl]methyl]butan-2-amine is sourced from PubChem (CID 103151324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).