5-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]-1,3-thiazol-2-amine

C10H7BrFN3O3S — CID 103484059

IUPAC5-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]-1,3-thiazol-2-amine
SMILESNc1ncc(COc2cc(F)c(Br)cc2[N+](=O)[O-])s1
InChIInChI=1S/C10H7BrFN3O3S/c11-6-1-8(15(16)17)9(2-7(6)12)18-4-5-3-14-10(13)19-5/h1-3H,4H2,(H2,13,14)
InChIKeyMCQOTKJTXBIIMN-UHFFFAOYSA-N
MW348.15 g/mol
LogP3.11
Rot. Bonds4

About 5-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]-1,3-thiazol-2-amine

5-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]-1,3-thiazol-2-amine (PubChem CID 103484059) has the molecular formula C10H7BrFN3O3S and a molecular weight of 348.15 g/mol. Its IUPAC name is 5-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]-1,3-thiazol-2-amine
PubChem CID103484059
Molecular FormulaC10H7BrFN3O3S
Molecular Weight348.15 g/mol
Exact Mass346.94
IUPAC Name5-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]-1,3-thiazol-2-amine
SMILESNc1ncc(COc2cc(F)c(Br)cc2[N+](=O)[O-])s1
InChIInChI=1S/C10H7BrFN3O3S/c11-6-1-8(15(16)17)9(2-7(6)12)18-4-5-3-14-10(13)19-5/h1-3H,4H2,(H2,13,14)
InChIKeyMCQOTKJTXBIIMN-UHFFFAOYSA-N
XLogP3.11
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.15
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]-1,3-thiazol-2-amine?
The IUPAC name of 5-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]-1,3-thiazol-2-amine (CID 103484059) is 5-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]-1,3-thiazol-2-amine?
The canonical SMILES for 5-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]-1,3-thiazol-2-amine is Nc1ncc(COc2cc(F)c(Br)cc2[N+](=O)[O-])s1.
What is the InChIKey of 5-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]-1,3-thiazol-2-amine?
The InChIKey is MCQOTKJTXBIIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrFN3O3S/c11-6-1-8(15(16)17)9(2-7(6)12)18-4-5-3-14-10(13)19-5/h1-3H,4H2,(H2,13,14).
What are the key properties of 5-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]-1,3-thiazol-2-amine?
5-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]-1,3-thiazol-2-amine has a molecular weight of 348.15 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 103484059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).