5-(4,4,4-trifluorobutoxymethyl)-1,3,4-thiadiazol-2-amine

C7H10F3N3OS — CID 82792968

IUPAC5-(4,4,4-trifluorobutoxymethyl)-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(COCCCC(F)(F)F)s1
InChIInChI=1S/C7H10F3N3OS/c8-7(9,10)2-1-3-14-4-5-12-13-6(11)15-5/h1-4H2,(H2,11,13)
InChIKeyVWVBICISSNQEFZ-UHFFFAOYSA-N
MW241.24 g/mol
LogP1.98
Rot. Bonds5

About 5-(4,4,4-trifluorobutoxymethyl)-1,3,4-thiadiazol-2-amine

5-(4,4,4-trifluorobutoxymethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 82792968) has the molecular formula C7H10F3N3OS and a molecular weight of 241.24 g/mol. Its IUPAC name is 5-(4,4,4-trifluorobutoxymethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-(4,4,4-trifluorobutoxymethyl)-1,3,4-thiadiazol-2-amine
PubChem CID82792968
Molecular FormulaC7H10F3N3OS
Molecular Weight241.24 g/mol
Exact Mass241.05
IUPAC Name5-(4,4,4-trifluorobutoxymethyl)-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(COCCCC(F)(F)F)s1
InChIInChI=1S/C7H10F3N3OS/c8-7(9,10)2-1-3-14-4-5-12-13-6(11)15-5/h1-4H2,(H2,11,13)
InChIKeyVWVBICISSNQEFZ-UHFFFAOYSA-N
XLogP1.98
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
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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Related Compounds

1,3,4-Thiadiazol-2-amine,5-[(2,2,2-trifluoroethoxy)methyl]-
CID 67116885
5-(Ethoxymethyl)-1,3,4-thiadiazol-2-amine
CID 4291741
5-(2,2,3,3-Tetrafluoropropoxymethyl)-1,3,4-thiadiazol-2-amine
CID 80608035
[5-(2,2,2-Trifluoroethoxymethyl)-1,3,4-thiadiazol-2-yl]hydrazine
CID 80613604
5-(1,1,1-Trifluoropropan-2-yloxymethyl)-1,3,4-thiadiazol-2-amine
CID 80613733
[5-(2,2,3,3-Tetrafluoropropoxymethyl)-1,3,4-thiadiazol-2-yl]hydrazine
CID 80614312
[5-(1,1,1-Trifluoropropan-2-yloxymethyl)-1,3,4-thiadiazol-2-yl]hydrazine
CID 80614521
5-(2,2,3,3,3-Pentafluoropropoxymethyl)-1,3,4-thiadiazol-2-amine
CID 80614548
[5-(2,2,3,3,3-Pentafluoropropoxymethyl)-1,3,4-thiadiazol-2-yl]hydrazine
CID 80614712
5-(2,2-Difluoroethoxymethyl)-1,3,4-thiadiazol-2-amine
CID 82006990
[5-(2,2-Difluoroethoxymethyl)-1,3,4-thiadiazol-2-yl]hydrazine
CID 82007351
N-methyl-5-(4,4,4-trifluorobutoxymethyl)-1,3,4-thiadiazol-2-amine
CID 82792157

Frequently Asked Questions

What is the IUPAC name of 5-(4,4,4-trifluorobutoxymethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-(4,4,4-trifluorobutoxymethyl)-1,3,4-thiadiazol-2-amine (CID 82792968) is 5-(4,4,4-trifluorobutoxymethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-(4,4,4-trifluorobutoxymethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-(4,4,4-trifluorobutoxymethyl)-1,3,4-thiadiazol-2-amine is Nc1nnc(COCCCC(F)(F)F)s1.
What is the InChIKey of 5-(4,4,4-trifluorobutoxymethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is VWVBICISSNQEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3N3OS/c8-7(9,10)2-1-3-14-4-5-12-13-6(11)15-5/h1-4H2,(H2,11,13).
What are the key properties of 5-(4,4,4-trifluorobutoxymethyl)-1,3,4-thiadiazol-2-amine?
5-(4,4,4-trifluorobutoxymethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 241.24 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4,4-trifluorobutoxymethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 82792968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).