1-(3-bromo-5-chloro-4-fluoro-2-methoxyphenyl)ethanamine

C9H10BrClFNO — CID 86666916

IUPAC1-(3-bromo-5-chloro-4-fluoro-2-methoxyphenyl)ethanamine
SMILESCOc1c(C(C)N)cc(Cl)c(F)c1Br
InChIInChI=1S/C9H10BrClFNO/c1-4(13)5-3-6(11)8(12)7(10)9(5)14-2/h3-4H,13H2,1-2H3
InChIKeyVDVCFIKTZJIEDW-UHFFFAOYSA-N
MW282.54 g/mol
LogP3.27
Rot. Bonds2

About 1-(3-bromo-5-chloro-4-fluoro-2-methoxyphenyl)ethanamine

1-(3-bromo-5-chloro-4-fluoro-2-methoxyphenyl)ethanamine (PubChem CID 86666916) has the molecular formula C9H10BrClFNO and a molecular weight of 282.54 g/mol. Its IUPAC name is 1-(3-bromo-5-chloro-4-fluoro-2-methoxyphenyl)ethanamine.

Molecular Properties

Compound Name1-(3-bromo-5-chloro-4-fluoro-2-methoxyphenyl)ethanamine
PubChem CID86666916
Molecular FormulaC9H10BrClFNO
Molecular Weight282.54 g/mol
Exact Mass280.96
IUPAC Name1-(3-bromo-5-chloro-4-fluoro-2-methoxyphenyl)ethanamine
SMILESCOc1c(C(C)N)cc(Cl)c(F)c1Br
InChIInChI=1S/C9H10BrClFNO/c1-4(13)5-3-6(11)8(12)7(10)9(5)14-2/h3-4H,13H2,1-2H3
InChIKeyVDVCFIKTZJIEDW-UHFFFAOYSA-N
XLogP3.27
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.54
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-chloro-4-fluoro-2-methoxyphenyl)ethanamine?
The IUPAC name of 1-(3-bromo-5-chloro-4-fluoro-2-methoxyphenyl)ethanamine (CID 86666916) is 1-(3-bromo-5-chloro-4-fluoro-2-methoxyphenyl)ethanamine.
What is the SMILES notation for 1-(3-bromo-5-chloro-4-fluoro-2-methoxyphenyl)ethanamine?
The canonical SMILES for 1-(3-bromo-5-chloro-4-fluoro-2-methoxyphenyl)ethanamine is COc1c(C(C)N)cc(Cl)c(F)c1Br.
What is the InChIKey of 1-(3-bromo-5-chloro-4-fluoro-2-methoxyphenyl)ethanamine?
The InChIKey is VDVCFIKTZJIEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrClFNO/c1-4(13)5-3-6(11)8(12)7(10)9(5)14-2/h3-4H,13H2,1-2H3.
What are the key properties of 1-(3-bromo-5-chloro-4-fluoro-2-methoxyphenyl)ethanamine?
1-(3-bromo-5-chloro-4-fluoro-2-methoxyphenyl)ethanamine has a molecular weight of 282.54 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-chloro-4-fluoro-2-methoxyphenyl)ethanamine is sourced from PubChem (CID 86666916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).