1-(3-bromo-2,6-difluorophenyl)-3-(2-methoxyethylamino)propan-2-one

C12H14BrF2NO2 — CID 106272689

IUPAC1-(3-bromo-2,6-difluorophenyl)-3-(2-methoxyethylamino)propan-2-one
SMILESCOCCNCC(=O)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C12H14BrF2NO2/c1-18-5-4-16-7-8(17)6-9-11(14)3-2-10(13)12(9)15/h2-3,16H,4-7H2,1H3
InChIKeyNZSXVYMMIDIPSR-UHFFFAOYSA-N
MW322.15 g/mol
LogP2.07
Rot. Bonds7

About 1-(3-bromo-2,6-difluorophenyl)-3-(2-methoxyethylamino)propan-2-one

1-(3-bromo-2,6-difluorophenyl)-3-(2-methoxyethylamino)propan-2-one (PubChem CID 106272689) has the molecular formula C12H14BrF2NO2 and a molecular weight of 322.15 g/mol. Its IUPAC name is 1-(3-bromo-2,6-difluorophenyl)-3-(2-methoxyethylamino)propan-2-one.

Molecular Properties

Compound Name1-(3-bromo-2,6-difluorophenyl)-3-(2-methoxyethylamino)propan-2-one
PubChem CID106272689
Molecular FormulaC12H14BrF2NO2
Molecular Weight322.15 g/mol
Exact Mass321.02
IUPAC Name1-(3-bromo-2,6-difluorophenyl)-3-(2-methoxyethylamino)propan-2-one
SMILESCOCCNCC(=O)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C12H14BrF2NO2/c1-18-5-4-16-7-8(17)6-9-11(14)3-2-10(13)12(9)15/h2-3,16H,4-7H2,1H3
InChIKeyNZSXVYMMIDIPSR-UHFFFAOYSA-N
XLogP2.07
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.15
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,6-difluorophenyl)-3-(2-methoxyethylamino)propan-2-one
CID 114935457
1-(3-bromo-2,6-difluorophenyl)-3-(methylamino)propan-2-one
CID 106272492
2-(3-bromo-2,6-difluorophenyl)-N-(2-methoxyethyl)ethanamine
CID 106943435
1-(2-bromo-4-fluorophenyl)-3-(2-methoxyethylamino)propan-2-one
CID 116591470
1-(3-bromo-2,6-difluorophenyl)-3-(2-methoxyethylamino)propan-2-ol
CID 106273651
1-(4-chloro-2-fluorophenyl)-3-(2-methoxyethylamino)propan-2-one
CID 114863460
1-amino-3-(3-bromo-2,6-difluorophenyl)propan-2-one
CID 106272455
N-(3-bromo-4-fluorophenyl)-2-(2-methoxyethylamino)acetamide
CID 115738296
1-(3-bromo-2,6-difluorophenyl)-5-methylhexan-2-one
CID 106266013
2-(3-bromo-2,6-difluorophenyl)acetamide
CID 131036088
1-(2-methoxyethylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-one
CID 116591542
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-methoxy-N-methylethanamine
CID 106268713

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-3-(2-methoxyethylamino)propan-2-one?
The IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-3-(2-methoxyethylamino)propan-2-one (CID 106272689) is 1-(3-bromo-2,6-difluorophenyl)-3-(2-methoxyethylamino)propan-2-one.
What is the SMILES notation for 1-(3-bromo-2,6-difluorophenyl)-3-(2-methoxyethylamino)propan-2-one?
The canonical SMILES for 1-(3-bromo-2,6-difluorophenyl)-3-(2-methoxyethylamino)propan-2-one is COCCNCC(=O)Cc1c(F)ccc(Br)c1F.
What is the InChIKey of 1-(3-bromo-2,6-difluorophenyl)-3-(2-methoxyethylamino)propan-2-one?
The InChIKey is NZSXVYMMIDIPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF2NO2/c1-18-5-4-16-7-8(17)6-9-11(14)3-2-10(13)12(9)15/h2-3,16H,4-7H2,1H3.
What are the key properties of 1-(3-bromo-2,6-difluorophenyl)-3-(2-methoxyethylamino)propan-2-one?
1-(3-bromo-2,6-difluorophenyl)-3-(2-methoxyethylamino)propan-2-one has a molecular weight of 322.15 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,6-difluorophenyl)-3-(2-methoxyethylamino)propan-2-one is sourced from PubChem (CID 106272689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).