N-methyl-4-[(2,3,4,5,6-pentafluorophenoxy)methyl]thiadiazol-5-amine

C10H6F5N3OS — CID 62193627

IUPACN-methyl-4-[(2,3,4,5,6-pentafluorophenoxy)methyl]thiadiazol-5-amine
SMILESCNc1snnc1COc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H6F5N3OS/c1-16-10-3(17-18-20-10)2-19-9-7(14)5(12)4(11)6(13)8(9)15/h16H,2H2,1H3
InChIKeyWANDIOJXMTYODZ-UHFFFAOYSA-N
MW311.24 g/mol
LogP2.85
Rot. Bonds4

About N-methyl-4-[(2,3,4,5,6-pentafluorophenoxy)methyl]thiadiazol-5-amine

N-methyl-4-[(2,3,4,5,6-pentafluorophenoxy)methyl]thiadiazol-5-amine (PubChem CID 62193627) has the molecular formula C10H6F5N3OS and a molecular weight of 311.24 g/mol. Its IUPAC name is N-methyl-4-[(2,3,4,5,6-pentafluorophenoxy)methyl]thiadiazol-5-amine.

Molecular Properties

Compound NameN-methyl-4-[(2,3,4,5,6-pentafluorophenoxy)methyl]thiadiazol-5-amine
PubChem CID62193627
Molecular FormulaC10H6F5N3OS
Molecular Weight311.24 g/mol
Exact Mass311.02
IUPAC NameN-methyl-4-[(2,3,4,5,6-pentafluorophenoxy)methyl]thiadiazol-5-amine
SMILESCNc1snnc1COc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H6F5N3OS/c1-16-10-3(17-18-20-10)2-19-9-7(14)5(12)4(11)6(13)8(9)15/h16H,2H2,1H3
InChIKeyWANDIOJXMTYODZ-UHFFFAOYSA-N
XLogP2.85
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.24
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[(2,3,4,5,6-pentafluorophenoxy)methyl]thiadiazol-5-amine?
The IUPAC name of N-methyl-4-[(2,3,4,5,6-pentafluorophenoxy)methyl]thiadiazol-5-amine (CID 62193627) is N-methyl-4-[(2,3,4,5,6-pentafluorophenoxy)methyl]thiadiazol-5-amine.
What is the SMILES notation for N-methyl-4-[(2,3,4,5,6-pentafluorophenoxy)methyl]thiadiazol-5-amine?
The canonical SMILES for N-methyl-4-[(2,3,4,5,6-pentafluorophenoxy)methyl]thiadiazol-5-amine is CNc1snnc1COc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of N-methyl-4-[(2,3,4,5,6-pentafluorophenoxy)methyl]thiadiazol-5-amine?
The InChIKey is WANDIOJXMTYODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F5N3OS/c1-16-10-3(17-18-20-10)2-19-9-7(14)5(12)4(11)6(13)8(9)15/h16H,2H2,1H3.
What are the key properties of N-methyl-4-[(2,3,4,5,6-pentafluorophenoxy)methyl]thiadiazol-5-amine?
N-methyl-4-[(2,3,4,5,6-pentafluorophenoxy)methyl]thiadiazol-5-amine has a molecular weight of 311.24 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[(2,3,4,5,6-pentafluorophenoxy)methyl]thiadiazol-5-amine is sourced from PubChem (CID 62193627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).