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

C9H14F3N3OS — CID 80623720

IUPAC2-methyl-N-[[5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
SMILESCC(C)CNCc1nnc(OCC(F)(F)F)s1
InChIInChI=1S/C9H14F3N3OS/c1-6(2)3-13-4-7-14-15-8(17-7)16-5-9(10,11)12/h6,13H,3-5H2,1-2H3
InChIKeyIQPHRLSEKQGERM-UHFFFAOYSA-N
MW269.29 g/mol
LogP2.22
Rot. Bonds6

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

2-methyl-N-[[5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine (PubChem CID 80623720) has the molecular formula C9H14F3N3OS and a molecular weight of 269.29 g/mol. Its IUPAC name is 2-methyl-N-[[5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-N-[[5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
PubChem CID80623720
Molecular FormulaC9H14F3N3OS
Molecular Weight269.29 g/mol
Exact Mass269.08
IUPAC Name2-methyl-N-[[5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
SMILESCC(C)CNCc1nnc(OCC(F)(F)F)s1
InChIInChI=1S/C9H14F3N3OS/c1-6(2)3-13-4-7-14-15-8(17-7)16-5-9(10,11)12/h6,13H,3-5H2,1-2H3
InChIKeyIQPHRLSEKQGERM-UHFFFAOYSA-N
XLogP2.22
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
The IUPAC name of 2-methyl-N-[[5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine (CID 80623720) is 2-methyl-N-[[5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for 2-methyl-N-[[5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
The canonical SMILES for 2-methyl-N-[[5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine is CC(C)CNCc1nnc(OCC(F)(F)F)s1.
What is the InChIKey of 2-methyl-N-[[5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
The InChIKey is IQPHRLSEKQGERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3OS/c1-6(2)3-13-4-7-14-15-8(17-7)16-5-9(10,11)12/h6,13H,3-5H2,1-2H3.
What are the key properties of 2-methyl-N-[[5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
2-methyl-N-[[5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine has a molecular weight of 269.29 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 80623720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).