3-(4-bromo-2-fluorophenyl)-1,1-diethoxy-N-ethylpropan-2-amine

C15H23BrFNO2 — CID 79495115

IUPAC3-(4-bromo-2-fluorophenyl)-1,1-diethoxy-N-ethylpropan-2-amine
SMILESCCNC(Cc1ccc(Br)cc1F)C(OCC)OCC
InChIInChI=1S/C15H23BrFNO2/c1-4-18-14(15(19-5-2)20-6-3)9-11-7-8-12(16)10-13(11)17/h7-8,10,14-15,18H,4-6,9H2,1-3H3
InChIKeyILUXRFISIQDMGG-UHFFFAOYSA-N
MW348.26 g/mol
LogP3.51
Rot. Bonds9

About 3-(4-bromo-2-fluorophenyl)-1,1-diethoxy-N-ethylpropan-2-amine

3-(4-bromo-2-fluorophenyl)-1,1-diethoxy-N-ethylpropan-2-amine (PubChem CID 79495115) has the molecular formula C15H23BrFNO2 and a molecular weight of 348.26 g/mol. Its IUPAC name is 3-(4-bromo-2-fluorophenyl)-1,1-diethoxy-N-ethylpropan-2-amine.

Molecular Properties

Compound Name3-(4-bromo-2-fluorophenyl)-1,1-diethoxy-N-ethylpropan-2-amine
PubChem CID79495115
Molecular FormulaC15H23BrFNO2
Molecular Weight348.26 g/mol
Exact Mass347.09
IUPAC Name3-(4-bromo-2-fluorophenyl)-1,1-diethoxy-N-ethylpropan-2-amine
SMILESCCNC(Cc1ccc(Br)cc1F)C(OCC)OCC
InChIInChI=1S/C15H23BrFNO2/c1-4-18-14(15(19-5-2)20-6-3)9-11-7-8-12(16)10-13(11)17/h7-8,10,14-15,18H,4-6,9H2,1-3H3
InChIKeyILUXRFISIQDMGG-UHFFFAOYSA-N
XLogP3.51
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-difluorophenyl)-1,1-diethoxy-N-ethylpropan-2-amine
CID 79496290
1-(4-bromo-2-fluorophenyl)-3-ethoxy-N-ethylhexan-2-amine
CID 116717956
3-(4-bromo-2-fluorophenyl)-1,1-diethoxypropan-2-ol
CID 79495756
1-(4-bromo-2-fluorophenyl)-3-ethoxy-N-propylbutan-2-amine
CID 64535624
1,1-diethoxy-N-ethyl-3-(4-fluoro-2-methylphenyl)propan-2-amine
CID 114348126
3-(2,4-dichlorophenyl)-1,1-diethoxy-N-ethylpropan-2-amine
CID 79495499
1-(5-bromo-2-fluorophenyl)-3-ethoxy-N-ethyl-4,4-dimethylpentan-2-amine
CID 116725728
1-(4-bromo-2-fluorophenyl)-3-ethoxy-N-ethyl-3-methylpentan-2-amine
CID 116759011
3-(2,5-dimethylphenyl)-1,1-diethoxy-N-ethylpropan-2-amine
CID 79495019
1-(4-bromo-2-fluorophenyl)-3-methoxy-N-methylpentan-2-amine
CID 116715352
1-(4-bromo-2-fluorophenyl)-N-ethyl-3-(4-fluorophenyl)propan-2-amine
CID 62602075
1,1-diethoxy-N-ethyl-3-(2-fluoro-3-methoxyphenyl)propan-2-amine
CID 104794131

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-fluorophenyl)-1,1-diethoxy-N-ethylpropan-2-amine?
The IUPAC name of 3-(4-bromo-2-fluorophenyl)-1,1-diethoxy-N-ethylpropan-2-amine (CID 79495115) is 3-(4-bromo-2-fluorophenyl)-1,1-diethoxy-N-ethylpropan-2-amine.
What is the SMILES notation for 3-(4-bromo-2-fluorophenyl)-1,1-diethoxy-N-ethylpropan-2-amine?
The canonical SMILES for 3-(4-bromo-2-fluorophenyl)-1,1-diethoxy-N-ethylpropan-2-amine is CCNC(Cc1ccc(Br)cc1F)C(OCC)OCC.
What is the InChIKey of 3-(4-bromo-2-fluorophenyl)-1,1-diethoxy-N-ethylpropan-2-amine?
The InChIKey is ILUXRFISIQDMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrFNO2/c1-4-18-14(15(19-5-2)20-6-3)9-11-7-8-12(16)10-13(11)17/h7-8,10,14-15,18H,4-6,9H2,1-3H3.
What are the key properties of 3-(4-bromo-2-fluorophenyl)-1,1-diethoxy-N-ethylpropan-2-amine?
3-(4-bromo-2-fluorophenyl)-1,1-diethoxy-N-ethylpropan-2-amine has a molecular weight of 348.26 g/mol, XLogP of 3.51, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-fluorophenyl)-1,1-diethoxy-N-ethylpropan-2-amine is sourced from PubChem (CID 79495115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).