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

C8H12F3N3OS — CID 80623915

IUPACN-[[5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nnc(OCC(F)(F)F)s1
InChIInChI=1S/C8H12F3N3OS/c1-2-3-12-4-6-13-14-7(16-6)15-5-8(9,10)11/h12H,2-5H2,1H3
InChIKeyYXQQUEQWPJFFBR-UHFFFAOYSA-N
MW255.26 g/mol
LogP1.98
Rot. Bonds6

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

N-[[5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine (PubChem CID 80623915) has the molecular formula C8H12F3N3OS and a molecular weight of 255.26 g/mol. Its IUPAC name is N-[[5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
PubChem CID80623915
Molecular FormulaC8H12F3N3OS
Molecular Weight255.26 g/mol
Exact Mass255.07
IUPAC NameN-[[5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nnc(OCC(F)(F)F)s1
InChIInChI=1S/C8H12F3N3OS/c1-2-3-12-4-6-13-14-7(16-6)15-5-8(9,10)11/h12H,2-5H2,1H3
InChIKeyYXQQUEQWPJFFBR-UHFFFAOYSA-N
XLogP1.98
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.26
LogP ≤ 51.98
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 N-[[5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine (CID 80623915) is N-[[5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine is CCCNCc1nnc(OCC(F)(F)F)s1.
What is the InChIKey of N-[[5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
The InChIKey is YXQQUEQWPJFFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3OS/c1-2-3-12-4-6-13-14-7(16-6)15-5-8(9,10)11/h12H,2-5H2,1H3.
What are the key properties of N-[[5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
N-[[5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine has a molecular weight of 255.26 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 80623915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).