5-[(2-chloro-3,5-difluorophenoxy)methyl]-1,3,4-thiadiazol-2-amine

C9H6ClF2N3OS — CID 68764071

IUPAC5-[(2-chloro-3,5-difluorophenoxy)methyl]-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(COc2cc(F)cc(F)c2Cl)s1
InChIInChI=1S/C9H6ClF2N3OS/c10-8-5(12)1-4(11)2-6(8)16-3-7-14-15-9(13)17-7/h1-2H,3H2,(H2,13,15)
InChIKeyUWGALSUHWGJRBK-UHFFFAOYSA-N
MW277.68 g/mol
LogP2.63
Rot. Bonds3

About 5-[(2-chloro-3,5-difluorophenoxy)methyl]-1,3,4-thiadiazol-2-amine

5-[(2-chloro-3,5-difluorophenoxy)methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 68764071) has the molecular formula C9H6ClF2N3OS and a molecular weight of 277.68 g/mol. Its IUPAC name is 5-[(2-chloro-3,5-difluorophenoxy)methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(2-chloro-3,5-difluorophenoxy)methyl]-1,3,4-thiadiazol-2-amine
PubChem CID68764071
Molecular FormulaC9H6ClF2N3OS
Molecular Weight277.68 g/mol
Exact Mass276.99
IUPAC Name5-[(2-chloro-3,5-difluorophenoxy)methyl]-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(COc2cc(F)cc(F)c2Cl)s1
InChIInChI=1S/C9H6ClF2N3OS/c10-8-5(12)1-4(11)2-6(8)16-3-7-14-15-9(13)17-7/h1-2H,3H2,(H2,13,15)
InChIKeyUWGALSUHWGJRBK-UHFFFAOYSA-N
XLogP2.63
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.68
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-3,5-difluorophenoxy)methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(2-chloro-3,5-difluorophenoxy)methyl]-1,3,4-thiadiazol-2-amine (CID 68764071) is 5-[(2-chloro-3,5-difluorophenoxy)methyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(2-chloro-3,5-difluorophenoxy)methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(2-chloro-3,5-difluorophenoxy)methyl]-1,3,4-thiadiazol-2-amine is Nc1nnc(COc2cc(F)cc(F)c2Cl)s1.
What is the InChIKey of 5-[(2-chloro-3,5-difluorophenoxy)methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is UWGALSUHWGJRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF2N3OS/c10-8-5(12)1-4(11)2-6(8)16-3-7-14-15-9(13)17-7/h1-2H,3H2,(H2,13,15).
What are the key properties of 5-[(2-chloro-3,5-difluorophenoxy)methyl]-1,3,4-thiadiazol-2-amine?
5-[(2-chloro-3,5-difluorophenoxy)methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 277.68 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-3,5-difluorophenoxy)methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 68764071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).