N-amino-4-bromo-2-fluoro-N'-(2-methoxyethyl)benzenecarboximidamide

C10H13BrFN3O — CID 62544317

IUPACN-amino-4-bromo-2-fluoro-N'-(2-methoxyethyl)benzenecarboximidamide
SMILESCOCC/N=C(\NN)c1ccc(Br)cc1F
InChIInChI=1S/C10H13BrFN3O/c1-16-5-4-14-10(15-13)8-3-2-7(11)6-9(8)12/h2-3,6H,4-5,13H2,1H3,(H,14,15)
InChIKeyYJEZAWNWOYEZEN-UHFFFAOYSA-N
MW290.14 g/mol
LogP1.44
Rot. Bonds4

About N-amino-4-bromo-2-fluoro-N'-(2-methoxyethyl)benzenecarboximidamide

N-amino-4-bromo-2-fluoro-N'-(2-methoxyethyl)benzenecarboximidamide (PubChem CID 62544317) has the molecular formula C10H13BrFN3O and a molecular weight of 290.14 g/mol. Its IUPAC name is N-amino-4-bromo-2-fluoro-N'-(2-methoxyethyl)benzenecarboximidamide.

Molecular Properties

Compound NameN-amino-4-bromo-2-fluoro-N'-(2-methoxyethyl)benzenecarboximidamide
PubChem CID62544317
Molecular FormulaC10H13BrFN3O
Molecular Weight290.14 g/mol
Exact Mass289.02
IUPAC NameN-amino-4-bromo-2-fluoro-N'-(2-methoxyethyl)benzenecarboximidamide
SMILESCOCC/N=C(\NN)c1ccc(Br)cc1F
InChIInChI=1S/C10H13BrFN3O/c1-16-5-4-14-10(15-13)8-3-2-7(11)6-9(8)12/h2-3,6H,4-5,13H2,1H3,(H,14,15)
InChIKeyYJEZAWNWOYEZEN-UHFFFAOYSA-N
XLogP1.44
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.14
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Related Compounds

N-amino-2-fluoro-N'-(2-methoxyethyl)-5-methylbenzenecarboximidamide
CID 62543990
4-bromo-2-fluoro-N-(methoxymethyl)benzamide
CID 71433414
N-amino-2-methoxy-N'-(2-methoxyethyl)-5-methylbenzenecarboximidamide
CID 62543831
4-bromo-2-fluoro-N-(3-methoxypropyl)benzamide
CID 43090254
N-amino-2-(4-bromophenyl)-N'-(2-methoxyethyl)ethanimidamide
CID 62542669
N-amino-2,3-dimethoxy-N'-(2-methoxyethyl)benzenecarboximidamide
CID 62543676
N-amino-N'-(2-methoxyethyl)-2,3-dihydro-1,4-benzodioxine-5-carboximidamide
CID 62543345
4-bromo-2-fluoro-N-[2-(2-methoxyethylamino)-2-oxoethyl]-N-methylbenzamide
CID 51328809
1-amino-3-(5-chloro-2-fluorophenyl)-2-(2-methoxyethyl)guanidine
CID 116513201
N-amino-N'-(2-methoxyethyl)quinoxaline-6-carboximidamide
CID 62876430
2-[(4-bromo-2-fluorobenzoyl)amino]ethyl carbamate
CID 83204466
(4-bromo-2-fluorophenyl)methanol;methyl 4-bromo-2-fluorobenzoate
CID 161186982

Frequently Asked Questions

What is the IUPAC name of N-amino-4-bromo-2-fluoro-N'-(2-methoxyethyl)benzenecarboximidamide?
The IUPAC name of N-amino-4-bromo-2-fluoro-N'-(2-methoxyethyl)benzenecarboximidamide (CID 62544317) is N-amino-4-bromo-2-fluoro-N'-(2-methoxyethyl)benzenecarboximidamide.
What is the SMILES notation for N-amino-4-bromo-2-fluoro-N'-(2-methoxyethyl)benzenecarboximidamide?
The canonical SMILES for N-amino-4-bromo-2-fluoro-N'-(2-methoxyethyl)benzenecarboximidamide is COCC/N=C(\NN)c1ccc(Br)cc1F.
What is the InChIKey of N-amino-4-bromo-2-fluoro-N'-(2-methoxyethyl)benzenecarboximidamide?
The InChIKey is YJEZAWNWOYEZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrFN3O/c1-16-5-4-14-10(15-13)8-3-2-7(11)6-9(8)12/h2-3,6H,4-5,13H2,1H3,(H,14,15).
What are the key properties of N-amino-4-bromo-2-fluoro-N'-(2-methoxyethyl)benzenecarboximidamide?
N-amino-4-bromo-2-fluoro-N'-(2-methoxyethyl)benzenecarboximidamide has a molecular weight of 290.14 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-4-bromo-2-fluoro-N'-(2-methoxyethyl)benzenecarboximidamide is sourced from PubChem (CID 62544317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).