N-amino-3-bromo-N'-ethyl-5-fluorobenzenecarboximidamide

C9H11BrFN3 — CID 61361061

IUPACN-amino-3-bromo-N'-ethyl-5-fluorobenzenecarboximidamide
SMILESCC/N=C(\NN)c1cc(F)cc(Br)c1
InChIInChI=1S/C9H11BrFN3/c1-2-13-9(14-12)6-3-7(10)5-8(11)4-6/h3-5H,2,12H2,1H3,(H,13,14)
InChIKeySIMPANBRVBHVBL-UHFFFAOYSA-N
MW260.11 g/mol
LogP1.82
Rot. Bonds2

About N-amino-3-bromo-N'-ethyl-5-fluorobenzenecarboximidamide

N-amino-3-bromo-N'-ethyl-5-fluorobenzenecarboximidamide (PubChem CID 61361061) has the molecular formula C9H11BrFN3 and a molecular weight of 260.11 g/mol. Its IUPAC name is N-amino-3-bromo-N'-ethyl-5-fluorobenzenecarboximidamide.

Molecular Properties

Compound NameN-amino-3-bromo-N'-ethyl-5-fluorobenzenecarboximidamide
PubChem CID61361061
Molecular FormulaC9H11BrFN3
Molecular Weight260.11 g/mol
Exact Mass259.01
IUPAC NameN-amino-3-bromo-N'-ethyl-5-fluorobenzenecarboximidamide
SMILESCC/N=C(\NN)c1cc(F)cc(Br)c1
InChIInChI=1S/C9H11BrFN3/c1-2-13-9(14-12)6-3-7(10)5-8(11)4-6/h3-5H,2,12H2,1H3,(H,13,14)
InChIKeySIMPANBRVBHVBL-UHFFFAOYSA-N
XLogP1.82
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.11
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 N-amino-3-bromo-N'-ethyl-5-fluorobenzenecarboximidamide?
The IUPAC name of N-amino-3-bromo-N'-ethyl-5-fluorobenzenecarboximidamide (CID 61361061) is N-amino-3-bromo-N'-ethyl-5-fluorobenzenecarboximidamide.
What is the SMILES notation for N-amino-3-bromo-N'-ethyl-5-fluorobenzenecarboximidamide?
The canonical SMILES for N-amino-3-bromo-N'-ethyl-5-fluorobenzenecarboximidamide is CC/N=C(\NN)c1cc(F)cc(Br)c1.
What is the InChIKey of N-amino-3-bromo-N'-ethyl-5-fluorobenzenecarboximidamide?
The InChIKey is SIMPANBRVBHVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrFN3/c1-2-13-9(14-12)6-3-7(10)5-8(11)4-6/h3-5H,2,12H2,1H3,(H,13,14).
What are the key properties of N-amino-3-bromo-N'-ethyl-5-fluorobenzenecarboximidamide?
N-amino-3-bromo-N'-ethyl-5-fluorobenzenecarboximidamide has a molecular weight of 260.11 g/mol, XLogP of 1.82, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-3-bromo-N'-ethyl-5-fluorobenzenecarboximidamide is sourced from PubChem (CID 61361061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).