2-(3-bromo-5-nitrophenoxy)-5-fluorobenzenecarboximidamide

C13H9BrFN3O3 — CID 103588737

IUPAC2-(3-bromo-5-nitrophenoxy)-5-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(F)ccc1Oc1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H9BrFN3O3/c14-7-3-9(18(19)20)6-10(4-7)21-12-2-1-8(15)5-11(12)13(16)17/h1-6H,(H3,16,17)
InChIKeyQRUYKAMPRQQRLB-UHFFFAOYSA-N
MW354.14 g/mol
LogP3.57
Rot. Bonds4

About 2-(3-bromo-5-nitrophenoxy)-5-fluorobenzenecarboximidamide

2-(3-bromo-5-nitrophenoxy)-5-fluorobenzenecarboximidamide (PubChem CID 103588737) has the molecular formula C13H9BrFN3O3 and a molecular weight of 354.14 g/mol. Its IUPAC name is 2-(3-bromo-5-nitrophenoxy)-5-fluorobenzenecarboximidamide.

Molecular Properties

Compound Name2-(3-bromo-5-nitrophenoxy)-5-fluorobenzenecarboximidamide
PubChem CID103588737
Molecular FormulaC13H9BrFN3O3
Molecular Weight354.14 g/mol
Exact Mass352.98
IUPAC Name2-(3-bromo-5-nitrophenoxy)-5-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(F)ccc1Oc1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H9BrFN3O3/c14-7-3-9(18(19)20)6-10(4-7)21-12-2-1-8(15)5-11(12)13(16)17/h1-6H,(H3,16,17)
InChIKeyQRUYKAMPRQQRLB-UHFFFAOYSA-N
XLogP3.57
TPSA102.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.14
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-bromo-5-fluorophenoxy)-5-fluorobenzenecarboximidamide
CID 81332304
2-(3-bromophenoxy)-5-fluorobenzenecarboximidamide
CID 63668840
5-bromo-2-(3-nitrophenoxy)benzenecarboximidamide
CID 114893291
2-(3,5-difluorophenoxy)-5-fluorobenzenecarboximidamide
CID 55233910
2-(2-bromo-6-nitrophenoxy)-5-fluorobenzenecarboximidamide
CID 81495763
2-(3-bromo-5-fluorophenoxy)-5-nitrobenzamide
CID 81314087
2-(3-bromo-5-nitrophenoxy)benzoic acid
CID 103588474
5-methyl-2-(3-nitrophenoxy)benzenecarboximidamide
CID 107930786
5-bromo-2-(2-chloro-4-nitrophenoxy)benzenecarboximidamide
CID 114893295
5-bromo-2-(3-fluorophenoxy)benzenecarboximidamide
CID 114893189
5-bromo-2-(3-fluoro-5-nitrophenoxy)benzoic acid
CID 104629583
5-bromo-2-(3-methyl-4-nitrophenoxy)benzenecarboximidamide
CID 114893294

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-nitrophenoxy)-5-fluorobenzenecarboximidamide?
The IUPAC name of 2-(3-bromo-5-nitrophenoxy)-5-fluorobenzenecarboximidamide (CID 103588737) is 2-(3-bromo-5-nitrophenoxy)-5-fluorobenzenecarboximidamide.
What is the SMILES notation for 2-(3-bromo-5-nitrophenoxy)-5-fluorobenzenecarboximidamide?
The canonical SMILES for 2-(3-bromo-5-nitrophenoxy)-5-fluorobenzenecarboximidamide is [H]/N=C(\N)c1cc(F)ccc1Oc1cc(Br)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-(3-bromo-5-nitrophenoxy)-5-fluorobenzenecarboximidamide?
The InChIKey is QRUYKAMPRQQRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrFN3O3/c14-7-3-9(18(19)20)6-10(4-7)21-12-2-1-8(15)5-11(12)13(16)17/h1-6H,(H3,16,17).
What are the key properties of 2-(3-bromo-5-nitrophenoxy)-5-fluorobenzenecarboximidamide?
2-(3-bromo-5-nitrophenoxy)-5-fluorobenzenecarboximidamide has a molecular weight of 354.14 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-nitrophenoxy)-5-fluorobenzenecarboximidamide is sourced from PubChem (CID 103588737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).