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

C10H16F3N3OS — CID 82791587

IUPACN-[[5-(4,4,4-trifluorobutoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nnc(OCCCC(F)(F)F)s1
InChIInChI=1S/C10H16F3N3OS/c1-2-5-14-7-8-15-16-9(18-8)17-6-3-4-10(11,12)13/h14H,2-7H2,1H3
InChIKeyQGYVGQZXLUOLDS-UHFFFAOYSA-N
MW283.32 g/mol
LogP2.76
Rot. Bonds8

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

N-[[5-(4,4,4-trifluorobutoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine (PubChem CID 82791587) has the molecular formula C10H16F3N3OS and a molecular weight of 283.32 g/mol. Its IUPAC name is N-[[5-(4,4,4-trifluorobutoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-(4,4,4-trifluorobutoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
PubChem CID82791587
Molecular FormulaC10H16F3N3OS
Molecular Weight283.32 g/mol
Exact Mass283.10
IUPAC NameN-[[5-(4,4,4-trifluorobutoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nnc(OCCCC(F)(F)F)s1
InChIInChI=1S/C10H16F3N3OS/c1-2-5-14-7-8-15-16-9(18-8)17-6-3-4-10(11,12)13/h14H,2-7H2,1H3
InChIKeyQGYVGQZXLUOLDS-UHFFFAOYSA-N
XLogP2.76
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 52.76
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-(4,4,4-trifluorobutoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-(4,4,4-trifluorobutoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine (CID 82791587) is N-[[5-(4,4,4-trifluorobutoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-(4,4,4-trifluorobutoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-(4,4,4-trifluorobutoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine is CCCNCc1nnc(OCCCC(F)(F)F)s1.
What is the InChIKey of N-[[5-(4,4,4-trifluorobutoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
The InChIKey is QGYVGQZXLUOLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3N3OS/c1-2-5-14-7-8-15-16-9(18-8)17-6-3-4-10(11,12)13/h14H,2-7H2,1H3.
What are the key properties of N-[[5-(4,4,4-trifluorobutoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
N-[[5-(4,4,4-trifluorobutoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine has a molecular weight of 283.32 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4,4,4-trifluorobutoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 82791587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).