2-bromo-1-(4-fluorophenyl)-N-methoxyethenamine

C9H9BrFNO — CID 91449813

IUPAC2-bromo-1-(4-fluorophenyl)-N-methoxyethenamine
SMILESCONC(=CBr)c1ccc(F)cc1
InChIInChI=1S/C9H9BrFNO/c1-13-12-9(6-10)7-2-4-8(11)5-3-7/h2-6,12H,1H3
InChIKeyHAQTZZKPSSVFLY-UHFFFAOYSA-N
MW246.08 g/mol
LogP2.67
Rot. Bonds3

About 2-bromo-1-(4-fluorophenyl)-N-methoxyethenamine

2-bromo-1-(4-fluorophenyl)-N-methoxyethenamine (PubChem CID 91449813) has the molecular formula C9H9BrFNO and a molecular weight of 246.08 g/mol. Its IUPAC name is 2-bromo-1-(4-fluorophenyl)-N-methoxyethenamine.

Molecular Properties

Compound Name2-bromo-1-(4-fluorophenyl)-N-methoxyethenamine
PubChem CID91449813
Molecular FormulaC9H9BrFNO
Molecular Weight246.08 g/mol
Exact Mass244.99
IUPAC Name2-bromo-1-(4-fluorophenyl)-N-methoxyethenamine
SMILESCONC(=CBr)c1ccc(F)cc1
InChIInChI=1S/C9H9BrFNO/c1-13-12-9(6-10)7-2-4-8(11)5-3-7/h2-6,12H,1H3
InChIKeyHAQTZZKPSSVFLY-UHFFFAOYSA-N
XLogP2.67
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.08
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Benzenemethanamine, 3-fluoro-N-methoxy-
CID 12146886
n-(3,4-Difluoro-benzyl)-o-methyl-hydroxylamine
CID 12146889
Benzenemethanamine, 4-fluoro-N-methoxy-
CID 12147060
2,4-Difluoro-N-methoxybenzenemethanamine
CID 21947410
1-(2-Fluorophenyl)-N-methoxymethanamine
CID 21947485
1-[(E)-2-bromo-1-nitrosoethenyl]-4-fluorobenzene
CID 134879050
Phenyloxazine
CID 53643691
n-[1-(4-Fluoro-phenyl)-ethyl]-o-methyl-hydroxylamine
CID 22485632
N-[1-(2-fluoro-5-methylphenyl)ethenyl]hydroxylamine
CID 23394254
1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-methoxyethenamine
CID 56974312
N-methoxy-1-[3-(trifluoromethyl)phenyl]ethenamine
CID 56978932
2-(4-fluorophenyl)-N-methoxy-1-phenylethenamine
CID 56985679

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(4-fluorophenyl)-N-methoxyethenamine?
The IUPAC name of 2-bromo-1-(4-fluorophenyl)-N-methoxyethenamine (CID 91449813) is 2-bromo-1-(4-fluorophenyl)-N-methoxyethenamine.
What is the SMILES notation for 2-bromo-1-(4-fluorophenyl)-N-methoxyethenamine?
The canonical SMILES for 2-bromo-1-(4-fluorophenyl)-N-methoxyethenamine is CONC(=CBr)c1ccc(F)cc1.
What is the InChIKey of 2-bromo-1-(4-fluorophenyl)-N-methoxyethenamine?
The InChIKey is HAQTZZKPSSVFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrFNO/c1-13-12-9(6-10)7-2-4-8(11)5-3-7/h2-6,12H,1H3.
What are the key properties of 2-bromo-1-(4-fluorophenyl)-N-methoxyethenamine?
2-bromo-1-(4-fluorophenyl)-N-methoxyethenamine has a molecular weight of 246.08 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4-fluorophenyl)-N-methoxyethenamine is sourced from PubChem (CID 91449813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).