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

C9H12F5N3OS — CID 80614443

IUPAC5-(2,2,3,3,3-pentafluoropropoxymethyl)-N-propyl-1,3,4-thiadiazol-2-amine
SMILESCCCNc1nnc(COCC(F)(F)C(F)(F)F)s1
InChIInChI=1S/C9H12F5N3OS/c1-2-3-15-7-17-16-6(19-7)4-18-5-8(10,11)9(12,13)14/h2-5H2,1H3,(H,15,17)
InChIKeyVBBSZGQPZYOKAG-UHFFFAOYSA-N
MW305.27 g/mol
LogP3.07
Rot. Bonds7

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

5-(2,2,3,3,3-pentafluoropropoxymethyl)-N-propyl-1,3,4-thiadiazol-2-amine (PubChem CID 80614443) has the molecular formula C9H12F5N3OS and a molecular weight of 305.27 g/mol. Its IUPAC name is 5-(2,2,3,3,3-pentafluoropropoxymethyl)-N-propyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-(2,2,3,3,3-pentafluoropropoxymethyl)-N-propyl-1,3,4-thiadiazol-2-amine
PubChem CID80614443
Molecular FormulaC9H12F5N3OS
Molecular Weight305.27 g/mol
Exact Mass305.06
IUPAC Name5-(2,2,3,3,3-pentafluoropropoxymethyl)-N-propyl-1,3,4-thiadiazol-2-amine
SMILESCCCNc1nnc(COCC(F)(F)C(F)(F)F)s1
InChIInChI=1S/C9H12F5N3OS/c1-2-3-15-7-17-16-6(19-7)4-18-5-8(10,11)9(12,13)14/h2-5H2,1H3,(H,15,17)
InChIKeyVBBSZGQPZYOKAG-UHFFFAOYSA-N
XLogP3.07
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.27
LogP ≤ 53.07
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 5-(2,2,3,3,3-pentafluoropropoxymethyl)-N-propyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-(2,2,3,3,3-pentafluoropropoxymethyl)-N-propyl-1,3,4-thiadiazol-2-amine (CID 80614443) is 5-(2,2,3,3,3-pentafluoropropoxymethyl)-N-propyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-(2,2,3,3,3-pentafluoropropoxymethyl)-N-propyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-(2,2,3,3,3-pentafluoropropoxymethyl)-N-propyl-1,3,4-thiadiazol-2-amine is CCCNc1nnc(COCC(F)(F)C(F)(F)F)s1.
What is the InChIKey of 5-(2,2,3,3,3-pentafluoropropoxymethyl)-N-propyl-1,3,4-thiadiazol-2-amine?
The InChIKey is VBBSZGQPZYOKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F5N3OS/c1-2-3-15-7-17-16-6(19-7)4-18-5-8(10,11)9(12,13)14/h2-5H2,1H3,(H,15,17).
What are the key properties of 5-(2,2,3,3,3-pentafluoropropoxymethyl)-N-propyl-1,3,4-thiadiazol-2-amine?
5-(2,2,3,3,3-pentafluoropropoxymethyl)-N-propyl-1,3,4-thiadiazol-2-amine has a molecular weight of 305.27 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2,3,3,3-pentafluoropropoxymethyl)-N-propyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 80614443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).