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

C12H20F2N2OS — CID 103150559

IUPACN-[[2-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-1,3-thiazol-5-yl]methyl]propan-2-amine
SMILESCc1nc(CCOCC(F)F)sc1CNC(C)C
InChIInChI=1S/C12H20F2N2OS/c1-8(2)15-6-10-9(3)16-12(18-10)4-5-17-7-11(13)14/h8,11,15H,4-7H2,1-3H3
InChIKeyQLBQUKBZDQCISQ-UHFFFAOYSA-N
MW278.37 g/mol
LogP2.77
Rot. Bonds8

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

N-[[2-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-1,3-thiazol-5-yl]methyl]propan-2-amine (PubChem CID 103150559) 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]-4-methyl-1,3-thiazol-5-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-1,3-thiazol-5-yl]methyl]propan-2-amine
PubChem CID103150559
Molecular FormulaC12H20F2N2OS
Molecular Weight278.37 g/mol
Exact Mass278.13
IUPAC NameN-[[2-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-1,3-thiazol-5-yl]methyl]propan-2-amine
SMILESCc1nc(CCOCC(F)F)sc1CNC(C)C
InChIInChI=1S/C12H20F2N2OS/c1-8(2)15-6-10-9(3)16-12(18-10)4-5-17-7-11(13)14/h8,11,15H,4-7H2,1-3H3
InChIKeyQLBQUKBZDQCISQ-UHFFFAOYSA-N
XLogP2.77
TPSA34.15 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 ≤ 52.77
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]-4-methyl-1,3-thiazol-5-yl]methyl]propan-2-amine?
The IUPAC name of N-[[2-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-1,3-thiazol-5-yl]methyl]propan-2-amine (CID 103150559) is N-[[2-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-1,3-thiazol-5-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-1,3-thiazol-5-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-1,3-thiazol-5-yl]methyl]propan-2-amine is Cc1nc(CCOCC(F)F)sc1CNC(C)C.
What is the InChIKey of N-[[2-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-1,3-thiazol-5-yl]methyl]propan-2-amine?
The InChIKey is QLBQUKBZDQCISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2N2OS/c1-8(2)15-6-10-9(3)16-12(18-10)4-5-17-7-11(13)14/h8,11,15H,4-7H2,1-3H3.
What are the key properties of N-[[2-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-1,3-thiazol-5-yl]methyl]propan-2-amine?
N-[[2-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-1,3-thiazol-5-yl]methyl]propan-2-amine has a molecular weight of 278.37 g/mol, XLogP of 2.77, 8 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]-4-methyl-1,3-thiazol-5-yl]methyl]propan-2-amine is sourced from PubChem (CID 103150559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).