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

C12H20F3N3OS — CID 103213322

IUPAC2-methyl-N-[3-[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-thiadiazol-2-yl]propyl]propan-1-amine
SMILESCC(C)CNCCCc1nnc(COCC(F)(F)F)s1
InChIInChI=1S/C12H20F3N3OS/c1-9(2)6-16-5-3-4-10-17-18-11(20-10)7-19-8-12(13,14)15/h9,16H,3-8H2,1-2H3
InChIKeyCLHQRVAFDADDEH-UHFFFAOYSA-N
MW311.37 g/mol
LogP2.80
Rot. Bonds9

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

2-methyl-N-[3-[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-thiadiazol-2-yl]propyl]propan-1-amine (PubChem CID 103213322) has the molecular formula C12H20F3N3OS and a molecular weight of 311.37 g/mol. Its IUPAC name is 2-methyl-N-[3-[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-thiadiazol-2-yl]propyl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-N-[3-[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-thiadiazol-2-yl]propyl]propan-1-amine
PubChem CID103213322
Molecular FormulaC12H20F3N3OS
Molecular Weight311.37 g/mol
Exact Mass311.13
IUPAC Name2-methyl-N-[3-[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-thiadiazol-2-yl]propyl]propan-1-amine
SMILESCC(C)CNCCCc1nnc(COCC(F)(F)F)s1
InChIInChI=1S/C12H20F3N3OS/c1-9(2)6-16-5-3-4-10-17-18-11(20-10)7-19-8-12(13,14)15/h9,16H,3-8H2,1-2H3
InChIKeyCLHQRVAFDADDEH-UHFFFAOYSA-N
XLogP2.80
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-methyl-N-[3-[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-thiadiazol-2-yl]propyl]propan-1-amine?
The IUPAC name of 2-methyl-N-[3-[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-thiadiazol-2-yl]propyl]propan-1-amine (CID 103213322) is 2-methyl-N-[3-[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-thiadiazol-2-yl]propyl]propan-1-amine.
What is the SMILES notation for 2-methyl-N-[3-[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-thiadiazol-2-yl]propyl]propan-1-amine?
The canonical SMILES for 2-methyl-N-[3-[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-thiadiazol-2-yl]propyl]propan-1-amine is CC(C)CNCCCc1nnc(COCC(F)(F)F)s1.
What is the InChIKey of 2-methyl-N-[3-[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-thiadiazol-2-yl]propyl]propan-1-amine?
The InChIKey is CLHQRVAFDADDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3OS/c1-9(2)6-16-5-3-4-10-17-18-11(20-10)7-19-8-12(13,14)15/h9,16H,3-8H2,1-2H3.
What are the key properties of 2-methyl-N-[3-[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-thiadiazol-2-yl]propyl]propan-1-amine?
2-methyl-N-[3-[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-thiadiazol-2-yl]propyl]propan-1-amine has a molecular weight of 311.37 g/mol, XLogP of 2.80, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-thiadiazol-2-yl]propyl]propan-1-amine is sourced from PubChem (CID 103213322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).