5-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]-1,3-thiazol-2-amine

C10H7BrFN3O3S — CID 79774306

IUPAC5-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]-1,3-thiazol-2-amine
SMILESNc1ncc(COc2c(Br)cc(F)cc2[N+](=O)[O-])s1
InChIInChI=1S/C10H7BrFN3O3S/c11-7-1-5(12)2-8(15(16)17)9(7)18-4-6-3-14-10(13)19-6/h1-3H,4H2,(H2,13,14)
InChIKeyKEYVLSWZXHGELT-UHFFFAOYSA-N
MW348.15 g/mol
LogP3.11
Rot. Bonds4

About 5-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]-1,3-thiazol-2-amine

5-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]-1,3-thiazol-2-amine (PubChem CID 79774306) has the molecular formula C10H7BrFN3O3S and a molecular weight of 348.15 g/mol. Its IUPAC name is 5-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]-1,3-thiazol-2-amine
PubChem CID79774306
Molecular FormulaC10H7BrFN3O3S
Molecular Weight348.15 g/mol
Exact Mass346.94
IUPAC Name5-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]-1,3-thiazol-2-amine
SMILESNc1ncc(COc2c(Br)cc(F)cc2[N+](=O)[O-])s1
InChIInChI=1S/C10H7BrFN3O3S/c11-7-1-5(12)2-8(15(16)17)9(7)18-4-6-3-14-10(13)19-6/h1-3H,4H2,(H2,13,14)
InChIKeyKEYVLSWZXHGELT-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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Related Compounds

5-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]-N-ethyl-1,3-thiazol-2-amine
CID 79760663
5-[(4-fluoro-2-nitrophenoxy)methyl]-N-propyl-1,3-thiazol-2-amine
CID 79761045
5-[(2-Bromo-4-fluoro-6-nitrophenoxy)methyl]-2-chloro-1,3-thiazole
CID 79763980
2-Chloro-5-[(5-fluoro-2-nitrophenoxy)methyl]-1,3-thiazole
CID 79764229
[5-[(4-Fluoro-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]hydrazine
CID 79765441
2-Chloro-5-[(4-fluoro-2-nitrophenoxy)methyl]-1,3-thiazole
CID 79765515
[5-[(2-Bromo-4-fluoro-6-nitrophenoxy)methyl]-1,3-thiazol-2-yl]hydrazine
CID 79765566
5-[(2-Fluoro-4-nitrophenoxy)methyl]-1,3-thiazol-2-amine
CID 79773924
5-[(4-Fluoro-2-nitrophenoxy)methyl]-1,3-thiazol-2-amine
CID 79774217
N-ethyl-5-[(4-fluoro-2-nitrophenoxy)methyl]-1,3-thiazol-2-amine
CID 79774310
5-[(2,5-Difluoro-4-nitrophenoxy)methyl]-1,3-thiazol-2-amine
CID 79774510
5-[[2-Nitro-4-(trifluoromethyl)phenoxy]methyl]-1,3-thiazol-2-amine
CID 81999267

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]-1,3-thiazol-2-amine?
The IUPAC name of 5-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]-1,3-thiazol-2-amine (CID 79774306) is 5-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]-1,3-thiazol-2-amine?
The canonical SMILES for 5-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]-1,3-thiazol-2-amine is Nc1ncc(COc2c(Br)cc(F)cc2[N+](=O)[O-])s1.
What is the InChIKey of 5-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]-1,3-thiazol-2-amine?
The InChIKey is KEYVLSWZXHGELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrFN3O3S/c11-7-1-5(12)2-8(15(16)17)9(7)18-4-6-3-14-10(13)19-6/h1-3H,4H2,(H2,13,14).
What are the key properties of 5-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]-1,3-thiazol-2-amine?
5-[(2-bromo-4-fluoro-6-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-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 79774306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).