2-[[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]amino]acetaldehyde

C12H15BrFNO — CID 115223587

IUPAC2-[[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]amino]acetaldehyde
SMILESCC(C)(CNCC=O)c1cc(Br)ccc1F
InChIInChI=1S/C12H15BrFNO/c1-12(2,8-15-5-6-16)10-7-9(13)3-4-11(10)14/h3-4,6-7,15H,5,8H2,1-2H3
InChIKeyFWIQJVGBPROVFD-UHFFFAOYSA-N
MW288.16 g/mol
LogP2.65
Rot. Bonds5

About 2-[[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]amino]acetaldehyde

2-[[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]amino]acetaldehyde (PubChem CID 115223587) has the molecular formula C12H15BrFNO and a molecular weight of 288.16 g/mol. Its IUPAC name is 2-[[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]amino]acetaldehyde.

Molecular Properties

Compound Name2-[[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]amino]acetaldehyde
PubChem CID115223587
Molecular FormulaC12H15BrFNO
Molecular Weight288.16 g/mol
Exact Mass287.03
IUPAC Name2-[[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]amino]acetaldehyde
SMILESCC(C)(CNCC=O)c1cc(Br)ccc1F
InChIInChI=1S/C12H15BrFNO/c1-12(2,8-15-5-6-16)10-7-9(13)3-4-11(10)14/h3-4,6-7,15H,5,8H2,1-2H3
InChIKeyFWIQJVGBPROVFD-UHFFFAOYSA-N
XLogP2.65
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.16
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(5-bromo-2-fluorophenyl)-N-(bromomethyl)-2-methylpropan-1-amine
CID 115262615
1-[[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]amino]-2-methylpropan-2-ol
CID 115137230
1-[[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]amino]propan-2-one
CID 115235320
N'-[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]propane-1,3-diamine
CID 115197606
3-N-[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]propane-1,2,3-triamine
CID 115120210
2-[[2-(3,4-difluorophenyl)-2-methylpropyl]amino]acetaldehyde
CID 115223528
N'-[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]-2-methylbutane-1,4-diamine
CID 115203524
2-[[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]amino]-2-methylpropanenitrile
CID 115129813
4-bromo-2-(4-bromo-2-methylpentan-2-yl)-1-fluorobenzene
CID 79739124
4-(5-bromo-2-fluorophenyl)-N-ethyl-4-methylpentan-2-amine
CID 79739119
N-[(2S)-2-(5-bromo-2-fluorophenyl)-1-fluoro-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
CID 90373049
2-(5-bromo-2-methylphenyl)-N-(chloromethyl)-2-methylpropan-1-amine
CID 115263701

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]amino]acetaldehyde?
The IUPAC name of 2-[[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]amino]acetaldehyde (CID 115223587) is 2-[[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]amino]acetaldehyde.
What is the SMILES notation for 2-[[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]amino]acetaldehyde?
The canonical SMILES for 2-[[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]amino]acetaldehyde is CC(C)(CNCC=O)c1cc(Br)ccc1F.
What is the InChIKey of 2-[[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]amino]acetaldehyde?
The InChIKey is FWIQJVGBPROVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO/c1-12(2,8-15-5-6-16)10-7-9(13)3-4-11(10)14/h3-4,6-7,15H,5,8H2,1-2H3.
What are the key properties of 2-[[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]amino]acetaldehyde?
2-[[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]amino]acetaldehyde has a molecular weight of 288.16 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]amino]acetaldehyde is sourced from PubChem (CID 115223587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).