2-[4-(5-bromo-2,3-difluorophenoxy)-3-methylphenyl]ethanamine

C15H14BrF2NO — CID 107102003

IUPAC2-[4-(5-bromo-2,3-difluorophenoxy)-3-methylphenyl]ethanamine
SMILESCc1cc(CCN)ccc1Oc1cc(Br)cc(F)c1F
InChIInChI=1S/C15H14BrF2NO/c1-9-6-10(4-5-19)2-3-13(9)20-14-8-11(16)7-12(17)15(14)18/h2-3,6-8H,4-5,19H2,1H3
InChIKeyHZGSBWABEVIWMR-UHFFFAOYSA-N
MW342.18 g/mol
LogP4.33
Rot. Bonds4

About 2-[4-(5-bromo-2,3-difluorophenoxy)-3-methylphenyl]ethanamine

2-[4-(5-bromo-2,3-difluorophenoxy)-3-methylphenyl]ethanamine (PubChem CID 107102003) has the molecular formula C15H14BrF2NO and a molecular weight of 342.18 g/mol. Its IUPAC name is 2-[4-(5-bromo-2,3-difluorophenoxy)-3-methylphenyl]ethanamine.

Molecular Properties

Compound Name2-[4-(5-bromo-2,3-difluorophenoxy)-3-methylphenyl]ethanamine
PubChem CID107102003
Molecular FormulaC15H14BrF2NO
Molecular Weight342.18 g/mol
Exact Mass341.02
IUPAC Name2-[4-(5-bromo-2,3-difluorophenoxy)-3-methylphenyl]ethanamine
SMILESCc1cc(CCN)ccc1Oc1cc(Br)cc(F)c1F
InChIInChI=1S/C15H14BrF2NO/c1-9-6-10(4-5-19)2-3-13(9)20-14-8-11(16)7-12(17)15(14)18/h2-3,6-8H,4-5,19H2,1H3
InChIKeyHZGSBWABEVIWMR-UHFFFAOYSA-N
XLogP4.33
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.18
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-(5-bromo-2,3-difluorophenoxy)-3-fluorophenyl]ethanamine
CID 107102021
2-[4-(4-bromo-2-fluorophenoxy)-3-methylphenyl]ethanamine
CID 55238939
1-[4-(5-bromo-2,3-difluorophenoxy)-3-methylphenyl]propan-2-amine
CID 107101984
2-[4-(3-bromo-5-fluorophenoxy)-3-methylphenyl]ethanamine
CID 81326331
2-[4-(2-bromo-4-methylphenoxy)-3-methylphenyl]ethanamine
CID 63802463
2-[4-(4-bromo-2-fluorophenoxy)-3-fluorophenyl]ethanamine
CID 55238749
1-(5-bromo-2-fluorophenoxy)-4-(bromomethyl)-2-methylbenzene
CID 107089318
2-[3-methyl-4-(2-propan-2-ylphenoxy)phenyl]ethanamine
CID 63803808
4-(5-bromo-2,3-difluorophenoxy)aniline
CID 107097389
1-[4-(5-bromo-2-fluorophenoxy)-3-methylphenyl]butan-2-amine
CID 114677110
2-[4-(5-bromo-2-methylphenoxy)-3,5-difluorophenyl]ethanamine
CID 107286734
5-bromo-1-[(3,4-dimethoxyphenyl)methoxy]-2,3-difluorobenzene
CID 107098957

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-bromo-2,3-difluorophenoxy)-3-methylphenyl]ethanamine?
The IUPAC name of 2-[4-(5-bromo-2,3-difluorophenoxy)-3-methylphenyl]ethanamine (CID 107102003) is 2-[4-(5-bromo-2,3-difluorophenoxy)-3-methylphenyl]ethanamine.
What is the SMILES notation for 2-[4-(5-bromo-2,3-difluorophenoxy)-3-methylphenyl]ethanamine?
The canonical SMILES for 2-[4-(5-bromo-2,3-difluorophenoxy)-3-methylphenyl]ethanamine is Cc1cc(CCN)ccc1Oc1cc(Br)cc(F)c1F.
What is the InChIKey of 2-[4-(5-bromo-2,3-difluorophenoxy)-3-methylphenyl]ethanamine?
The InChIKey is HZGSBWABEVIWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrF2NO/c1-9-6-10(4-5-19)2-3-13(9)20-14-8-11(16)7-12(17)15(14)18/h2-3,6-8H,4-5,19H2,1H3.
What are the key properties of 2-[4-(5-bromo-2,3-difluorophenoxy)-3-methylphenyl]ethanamine?
2-[4-(5-bromo-2,3-difluorophenoxy)-3-methylphenyl]ethanamine has a molecular weight of 342.18 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-bromo-2,3-difluorophenoxy)-3-methylphenyl]ethanamine is sourced from PubChem (CID 107102003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).