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

C12H16BrF2NO2 — CID 106273651

IUPAC1-(3-bromo-2,6-difluorophenyl)-3-(2-methoxyethylamino)propan-2-ol
SMILESCOCCNCC(O)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C12H16BrF2NO2/c1-18-5-4-16-7-8(17)6-9-11(14)3-2-10(13)12(9)15/h2-3,8,16-17H,4-7H2,1H3
InChIKeyZEBPRYYEEWVOEP-UHFFFAOYSA-N
MW324.17 g/mol
LogP1.87
Rot. Bonds7

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

1-(3-bromo-2,6-difluorophenyl)-3-(2-methoxyethylamino)propan-2-ol (PubChem CID 106273651) has the molecular formula C12H16BrF2NO2 and a molecular weight of 324.17 g/mol. Its IUPAC name is 1-(3-bromo-2,6-difluorophenyl)-3-(2-methoxyethylamino)propan-2-ol.

Molecular Properties

Compound Name1-(3-bromo-2,6-difluorophenyl)-3-(2-methoxyethylamino)propan-2-ol
PubChem CID106273651
Molecular FormulaC12H16BrF2NO2
Molecular Weight324.17 g/mol
Exact Mass323.03
IUPAC Name1-(3-bromo-2,6-difluorophenyl)-3-(2-methoxyethylamino)propan-2-ol
SMILESCOCCNCC(O)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C12H16BrF2NO2/c1-18-5-4-16-7-8(17)6-9-11(14)3-2-10(13)12(9)15/h2-3,8,16-17H,4-7H2,1H3
InChIKeyZEBPRYYEEWVOEP-UHFFFAOYSA-N
XLogP1.87
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 51.87
H-Bond Donors ≤ 52
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

2-(3-bromo-2,6-difluorophenyl)-N-(2-methoxyethyl)ethanamine
CID 106943435
1-(3-bromo-2,6-difluorophenyl)-5-methoxy-4-methylpentan-2-ol
CID 106274511
1-(3-bromo-2,6-difluorophenyl)-3-(2-methoxyethylamino)propan-2-one
CID 106272689
1-(3-bromo-2,6-difluorophenyl)-3-methoxy-N-methylpropan-2-amine
CID 106267048
1-(3-bromo-2,6-difluorophenyl)-3-phenylpropan-2-ol
CID 106265334
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-propan-2-yloxyethanamine
CID 114165705
1-(3-bromo-2,6-difluorophenyl)-5-ethoxypentan-2-ol
CID 106274424
1-(4-chloro-3-fluorophenyl)-3-(2-methoxyethylamino)propan-2-ol
CID 107889050
1-(2,5-difluorophenyl)sulfanyl-3-(2-methoxyethylamino)propan-2-ol
CID 113317862
1-(3-bromo-2,6-difluorophenyl)-3-(6-methoxy-3-pyridinyl)propan-2-ol
CID 106266545
1-(3-bromo-2,6-difluorophenyl)-3-pyridin-4-ylpropan-2-ol
CID 106266424
N-[(3-bromo-2,6-difluorophenyl)methyl]-2,3-dimethoxypropan-1-amine
CID 106263862

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-3-(2-methoxyethylamino)propan-2-ol?
The IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-3-(2-methoxyethylamino)propan-2-ol (CID 106273651) is 1-(3-bromo-2,6-difluorophenyl)-3-(2-methoxyethylamino)propan-2-ol.
What is the SMILES notation for 1-(3-bromo-2,6-difluorophenyl)-3-(2-methoxyethylamino)propan-2-ol?
The canonical SMILES for 1-(3-bromo-2,6-difluorophenyl)-3-(2-methoxyethylamino)propan-2-ol is COCCNCC(O)Cc1c(F)ccc(Br)c1F.
What is the InChIKey of 1-(3-bromo-2,6-difluorophenyl)-3-(2-methoxyethylamino)propan-2-ol?
The InChIKey is ZEBPRYYEEWVOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrF2NO2/c1-18-5-4-16-7-8(17)6-9-11(14)3-2-10(13)12(9)15/h2-3,8,16-17H,4-7H2,1H3.
What are the key properties of 1-(3-bromo-2,6-difluorophenyl)-3-(2-methoxyethylamino)propan-2-ol?
1-(3-bromo-2,6-difluorophenyl)-3-(2-methoxyethylamino)propan-2-ol has a molecular weight of 324.17 g/mol, XLogP of 1.87, 7 rotatable bonds, 2 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-ol is sourced from PubChem (CID 106273651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).