N-propyl-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazol-5-amine

C9H13F4N3OS — CID 103476986

IUPACN-propyl-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazol-5-amine
SMILESCCCNc1nc(COCC(F)(F)C(F)F)ns1
InChIInChI=1S/C9H13F4N3OS/c1-2-3-14-8-15-6(16-18-8)4-17-5-9(12,13)7(10)11/h7H,2-5H2,1H3,(H,14,15,16)
InChIKeyDERHBQGUUYXJRW-UHFFFAOYSA-N
MW287.28 g/mol
LogP2.78
Rot. Bonds8

About N-propyl-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazol-5-amine

N-propyl-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 103476986) has the molecular formula C9H13F4N3OS and a molecular weight of 287.28 g/mol. Its IUPAC name is N-propyl-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-propyl-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazol-5-amine
PubChem CID103476986
Molecular FormulaC9H13F4N3OS
Molecular Weight287.28 g/mol
Exact Mass287.07
IUPAC NameN-propyl-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazol-5-amine
SMILESCCCNc1nc(COCC(F)(F)C(F)F)ns1
InChIInChI=1S/C9H13F4N3OS/c1-2-3-14-8-15-6(16-18-8)4-17-5-9(12,13)7(10)11/h7H,2-5H2,1H3,(H,14,15,16)
InChIKeyDERHBQGUUYXJRW-UHFFFAOYSA-N
XLogP2.78
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-propyl-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-propyl-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazol-5-amine (CID 103476986) is N-propyl-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-propyl-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-propyl-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazol-5-amine is CCCNc1nc(COCC(F)(F)C(F)F)ns1.
What is the InChIKey of N-propyl-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is DERHBQGUUYXJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F4N3OS/c1-2-3-14-8-15-6(16-18-8)4-17-5-9(12,13)7(10)11/h7H,2-5H2,1H3,(H,14,15,16).
What are the key properties of N-propyl-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazol-5-amine?
N-propyl-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 287.28 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 103476986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).