1-(3-bromo-4-fluorophenyl)-N-ethoxymethanamine

C9H11BrFNO — CID 61068149

IUPAC1-(3-bromo-4-fluorophenyl)-N-ethoxymethanamine
SMILESCCONCc1ccc(F)c(Br)c1
InChIInChI=1S/C9H11BrFNO/c1-2-13-12-6-7-3-4-9(11)8(10)5-7/h3-5,12H,2,6H2,1H3
InChIKeyJVOJPSNBXBSVBO-UHFFFAOYSA-N
MW248.09 g/mol
LogP2.63
Rot. Bonds4

About 1-(3-bromo-4-fluorophenyl)-N-ethoxymethanamine

1-(3-bromo-4-fluorophenyl)-N-ethoxymethanamine (PubChem CID 61068149) has the molecular formula C9H11BrFNO and a molecular weight of 248.09 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-N-ethoxymethanamine.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-N-ethoxymethanamine
PubChem CID61068149
Molecular FormulaC9H11BrFNO
Molecular Weight248.09 g/mol
Exact Mass247.00
IUPAC Name1-(3-bromo-4-fluorophenyl)-N-ethoxymethanamine
SMILESCCONCc1ccc(F)c(Br)c1
InChIInChI=1S/C9H11BrFNO/c1-2-13-12-6-7-3-4-9(11)8(10)5-7/h3-5,12H,2,6H2,1H3
InChIKeyJVOJPSNBXBSVBO-UHFFFAOYSA-N
XLogP2.63
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.09
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(3-bromo-4-fluorophenyl)-N-ethoxymethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Benzenemethanamine, 3-bromo-
CID 457587
5-Bromo-2-fluorobenzylamine hydrochloride
CID 2724903
1-(3-Bromo-4-fluorophenyl)methanamine hydrochloride
CID 2724901
(3-Bromo-4-fluorophenyl)methanamine
CID 2724902
(3-Bromo-2-fluorophenyl)methanamine
CID 12084140
(3-Bromo-5-fluorophenyl)methanamine hydrochloride
CID 44717343
(R)-1-(5-Bromo-2-fluorophenyl)ethanamine hydrochloride
CID 126530683
Benzenemethanamine, 3-fluoro-N-methoxy-
CID 12146886
Ethoxy[(4-fluorophenyl)methyl]amine
CID 12146891
Benzenemethanamine, 4-fluoro-N-methoxy-
CID 12147060
n-(4-Fluorobenzyl)-o-isobutyl-hydroxylamine
CID 21947412
1-(2-Fluorophenyl)-N-methoxymethanamine
CID 21947485

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-N-ethoxymethanamine?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-N-ethoxymethanamine (CID 61068149) is 1-(3-bromo-4-fluorophenyl)-N-ethoxymethanamine.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-N-ethoxymethanamine?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-N-ethoxymethanamine is CCONCc1ccc(F)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-N-ethoxymethanamine?
The InChIKey is JVOJPSNBXBSVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrFNO/c1-2-13-12-6-7-3-4-9(11)8(10)5-7/h3-5,12H,2,6H2,1H3.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-N-ethoxymethanamine?
1-(3-bromo-4-fluorophenyl)-N-ethoxymethanamine has a molecular weight of 248.09 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)-N-ethoxymethanamine is sourced from PubChem (CID 61068149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).