3-(2-bromo-4-fluorophenyl)-1,1-diethoxypropan-2-amine

C13H19BrFNO2 — CID 79496447

IUPAC3-(2-bromo-4-fluorophenyl)-1,1-diethoxypropan-2-amine
SMILESCCOC(OCC)C(N)Cc1ccc(F)cc1Br
InChIInChI=1S/C13H19BrFNO2/c1-3-17-13(18-4-2)12(16)7-9-5-6-10(15)8-11(9)14/h5-6,8,12-13H,3-4,7,16H2,1-2H3
InChIKeyNEMBUBNHMZZHGN-UHFFFAOYSA-N
MW320.20 g/mol
LogP2.86
Rot. Bonds7

About 3-(2-bromo-4-fluorophenyl)-1,1-diethoxypropan-2-amine

3-(2-bromo-4-fluorophenyl)-1,1-diethoxypropan-2-amine (PubChem CID 79496447) has the molecular formula C13H19BrFNO2 and a molecular weight of 320.20 g/mol. Its IUPAC name is 3-(2-bromo-4-fluorophenyl)-1,1-diethoxypropan-2-amine.

Molecular Properties

Compound Name3-(2-bromo-4-fluorophenyl)-1,1-diethoxypropan-2-amine
PubChem CID79496447
Molecular FormulaC13H19BrFNO2
Molecular Weight320.20 g/mol
Exact Mass319.06
IUPAC Name3-(2-bromo-4-fluorophenyl)-1,1-diethoxypropan-2-amine
SMILESCCOC(OCC)C(N)Cc1ccc(F)cc1Br
InChIInChI=1S/C13H19BrFNO2/c1-3-17-13(18-4-2)12(16)7-9-5-6-10(15)8-11(9)14/h5-6,8,12-13H,3-4,7,16H2,1-2H3
InChIKeyNEMBUBNHMZZHGN-UHFFFAOYSA-N
XLogP2.86
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.20
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-(2-bromo-4-fluorophenyl)-1,1-diethoxypropan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2,5-difluorophenyl)-1,1-diethoxypropan-2-amine
CID 79495766
3-(2-chloro-5-fluorophenyl)-1,1-diethoxypropan-2-amine
CID 102619111
1-(2-bromo-4-fluorophenyl)-3-ethoxy-4,4-dimethylpentan-2-ol
CID 116713553
1-(2-bromo-4-fluorophenyl)-3-ethoxy-4-methylpentan-2-ol
CID 116712395
3-(2-bromo-4-fluorophenyl)-1-cyclopropyl-1-ethoxy-N-methylpropan-2-amine
CID 116723316
2-(2-bromo-4-fluorophenyl)-1-(1-ethoxycyclopentyl)ethanamine
CID 116761603
[1-(2-bromo-4-fluorophenyl)-4-ethoxybutan-2-yl]hydrazine
CID 105296727
3-(2-bromo-5-fluorophenyl)-1-cyclohexyl-1-ethoxypropan-2-amine
CID 116771947
1-(2-bromo-4-fluorophenyl)-3-ethylsulfanylpropan-2-amine
CID 65128193
3-(2-bromo-5-methoxyphenyl)-1,1-diethoxypropan-2-amine
CID 79495380
1,2-bis(2-bromo-4-fluorophenyl)ethanamine
CID 115843294
1-(2-bromo-4-fluorophenyl)-3-ethoxybutan-2-one
CID 64540053

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-fluorophenyl)-1,1-diethoxypropan-2-amine?
The IUPAC name of 3-(2-bromo-4-fluorophenyl)-1,1-diethoxypropan-2-amine (CID 79496447) is 3-(2-bromo-4-fluorophenyl)-1,1-diethoxypropan-2-amine.
What is the SMILES notation for 3-(2-bromo-4-fluorophenyl)-1,1-diethoxypropan-2-amine?
The canonical SMILES for 3-(2-bromo-4-fluorophenyl)-1,1-diethoxypropan-2-amine is CCOC(OCC)C(N)Cc1ccc(F)cc1Br.
What is the InChIKey of 3-(2-bromo-4-fluorophenyl)-1,1-diethoxypropan-2-amine?
The InChIKey is NEMBUBNHMZZHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFNO2/c1-3-17-13(18-4-2)12(16)7-9-5-6-10(15)8-11(9)14/h5-6,8,12-13H,3-4,7,16H2,1-2H3.
What are the key properties of 3-(2-bromo-4-fluorophenyl)-1,1-diethoxypropan-2-amine?
3-(2-bromo-4-fluorophenyl)-1,1-diethoxypropan-2-amine has a molecular weight of 320.20 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-fluorophenyl)-1,1-diethoxypropan-2-amine is sourced from PubChem (CID 79496447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).