2-methyl-N-[[5-(4,4,4-trifluorobutoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine

C11H18F3N3OS — CID 82792405

IUPAC2-methyl-N-[[5-(4,4,4-trifluorobutoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
SMILESCC(C)CNCc1nnc(OCCCC(F)(F)F)s1
InChIInChI=1S/C11H18F3N3OS/c1-8(2)6-15-7-9-16-17-10(19-9)18-5-3-4-11(12,13)14/h8,15H,3-7H2,1-2H3
InChIKeyMLKJXMYWQYWLJO-UHFFFAOYSA-N
MW297.35 g/mol
LogP3.01
Rot. Bonds8

About 2-methyl-N-[[5-(4,4,4-trifluorobutoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine

2-methyl-N-[[5-(4,4,4-trifluorobutoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine (PubChem CID 82792405) has the molecular formula C11H18F3N3OS and a molecular weight of 297.35 g/mol. Its IUPAC name is 2-methyl-N-[[5-(4,4,4-trifluorobutoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-N-[[5-(4,4,4-trifluorobutoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
PubChem CID82792405
Molecular FormulaC11H18F3N3OS
Molecular Weight297.35 g/mol
Exact Mass297.11
IUPAC Name2-methyl-N-[[5-(4,4,4-trifluorobutoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
SMILESCC(C)CNCc1nnc(OCCCC(F)(F)F)s1
InChIInChI=1S/C11H18F3N3OS/c1-8(2)6-15-7-9-16-17-10(19-9)18-5-3-4-11(12,13)14/h8,15H,3-7H2,1-2H3
InChIKeyMLKJXMYWQYWLJO-UHFFFAOYSA-N
XLogP3.01
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-methyl-N-[[5-(4,4,4-trifluorobutoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-N-[[5-(1,1,1-trifluoropropan-2-yloxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
CID 80620328
2-methyl-N-[[5-(1,1,1-trifluoropropan-2-yloxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
CID 80620414
N-[[5-(1,1,1-trifluoropropan-2-yloxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
CID 80620415
N-[[5-(1,1,1-trifluoropropan-2-yloxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 80620505
N-[[5-(1,1,1-trifluoropropan-2-yloxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
CID 80620506
N-[[5-(1,1,1-trifluoropropan-2-yloxy)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine
CID 80620686
2-methoxy-N-[[5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 80623719
2-methyl-N-[[5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
CID 80623720
2-methyl-N-[[5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
CID 80623817
N-[[5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
CID 80623818
N-[[5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 80623914
N-[[5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
CID 80623915

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[5-(4,4,4-trifluorobutoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
The IUPAC name of 2-methyl-N-[[5-(4,4,4-trifluorobutoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine (CID 82792405) is 2-methyl-N-[[5-(4,4,4-trifluorobutoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for 2-methyl-N-[[5-(4,4,4-trifluorobutoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
The canonical SMILES for 2-methyl-N-[[5-(4,4,4-trifluorobutoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine is CC(C)CNCc1nnc(OCCCC(F)(F)F)s1.
What is the InChIKey of 2-methyl-N-[[5-(4,4,4-trifluorobutoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
The InChIKey is MLKJXMYWQYWLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3OS/c1-8(2)6-15-7-9-16-17-10(19-9)18-5-3-4-11(12,13)14/h8,15H,3-7H2,1-2H3.
What are the key properties of 2-methyl-N-[[5-(4,4,4-trifluorobutoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
2-methyl-N-[[5-(4,4,4-trifluorobutoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine has a molecular weight of 297.35 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[5-(4,4,4-trifluorobutoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 82792405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).