N-[(3-bromo-2,6-difluorophenyl)methyl]-2,3-dimethoxypropan-1-amine

C12H16BrF2NO2 — CID 106263862

IUPACN-[(3-bromo-2,6-difluorophenyl)methyl]-2,3-dimethoxypropan-1-amine
SMILESCOCC(CNCc1c(F)ccc(Br)c1F)OC
InChIInChI=1S/C12H16BrF2NO2/c1-17-7-8(18-2)5-16-6-9-11(14)4-3-10(13)12(9)15/h3-4,8,16H,5-7H2,1-2H3
InChIKeySKQWINHNIUCHQJ-UHFFFAOYSA-N
MW324.17 g/mol
LogP2.48
Rot. Bonds7

About N-[(3-bromo-2,6-difluorophenyl)methyl]-2,3-dimethoxypropan-1-amine

N-[(3-bromo-2,6-difluorophenyl)methyl]-2,3-dimethoxypropan-1-amine (PubChem CID 106263862) has the molecular formula C12H16BrF2NO2 and a molecular weight of 324.17 g/mol. Its IUPAC name is N-[(3-bromo-2,6-difluorophenyl)methyl]-2,3-dimethoxypropan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-2,6-difluorophenyl)methyl]-2,3-dimethoxypropan-1-amine
PubChem CID106263862
Molecular FormulaC12H16BrF2NO2
Molecular Weight324.17 g/mol
Exact Mass323.03
IUPAC NameN-[(3-bromo-2,6-difluorophenyl)methyl]-2,3-dimethoxypropan-1-amine
SMILESCOCC(CNCc1c(F)ccc(Br)c1F)OC
InChIInChI=1S/C12H16BrF2NO2/c1-17-7-8(18-2)5-16-6-9-11(14)4-3-10(13)12(9)15/h3-4,8,16H,5-7H2,1-2H3
InChIKeySKQWINHNIUCHQJ-UHFFFAOYSA-N
XLogP2.48
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromo-2,6-difluorophenyl)methyl]-2-methylpropan-1-amine
CID 106942499
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-chloropropan-1-amine
CID 106272287
N-[(3-bromo-2,6-difluorophenyl)methyl]-1-methoxybutan-2-amine
CID 114165683
N-[(2-bromo-4-fluorophenyl)methyl]-2,3-dimethoxypropan-1-amine
CID 113368914
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-phenylpropan-1-amine
CID 106263718
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-propan-2-yloxyethanamine
CID 114165705
1-(3-bromo-2,6-difluorophenyl)-3-methoxy-N-methylpropan-2-amine
CID 106267048
N-[(3-bromo-2,6-difluorophenyl)methyl]-4-propan-2-yloxybutan-1-amine
CID 106263911
1-bromo-2,4-difluoro-3-(1-methoxypropan-2-yloxymethyl)benzene
CID 106269997
2-(3-bromo-2,6-difluorophenyl)-N-(2-methoxyethyl)ethanamine
CID 106943435
1-(3-bromo-2,6-difluorophenyl)-3-(2-methoxyethylamino)propan-2-ol
CID 106273651
4-[(3-bromo-2,6-difluorophenyl)methylamino]butan-2-ol
CID 106263499

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2,6-difluorophenyl)methyl]-2,3-dimethoxypropan-1-amine?
The IUPAC name of N-[(3-bromo-2,6-difluorophenyl)methyl]-2,3-dimethoxypropan-1-amine (CID 106263862) is N-[(3-bromo-2,6-difluorophenyl)methyl]-2,3-dimethoxypropan-1-amine.
What is the SMILES notation for N-[(3-bromo-2,6-difluorophenyl)methyl]-2,3-dimethoxypropan-1-amine?
The canonical SMILES for N-[(3-bromo-2,6-difluorophenyl)methyl]-2,3-dimethoxypropan-1-amine is COCC(CNCc1c(F)ccc(Br)c1F)OC.
What is the InChIKey of N-[(3-bromo-2,6-difluorophenyl)methyl]-2,3-dimethoxypropan-1-amine?
The InChIKey is SKQWINHNIUCHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrF2NO2/c1-17-7-8(18-2)5-16-6-9-11(14)4-3-10(13)12(9)15/h3-4,8,16H,5-7H2,1-2H3.
What are the key properties of N-[(3-bromo-2,6-difluorophenyl)methyl]-2,3-dimethoxypropan-1-amine?
N-[(3-bromo-2,6-difluorophenyl)methyl]-2,3-dimethoxypropan-1-amine has a molecular weight of 324.17 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2,6-difluorophenyl)methyl]-2,3-dimethoxypropan-1-amine is sourced from PubChem (CID 106263862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).