2-[[2-(3,4-difluorophenyl)-2-methylpropyl]amino]acetaldehyde

C12H15F2NO — CID 115223528

IUPAC2-[[2-(3,4-difluorophenyl)-2-methylpropyl]amino]acetaldehyde
SMILESCC(C)(CNCC=O)c1ccc(F)c(F)c1
InChIInChI=1S/C12H15F2NO/c1-12(2,8-15-5-6-16)9-3-4-10(13)11(14)7-9/h3-4,6-7,15H,5,8H2,1-2H3
InChIKeyNCSJTJSAHRRRGH-UHFFFAOYSA-N
MW227.25 g/mol
LogP2.03
Rot. Bonds5

About 2-[[2-(3,4-difluorophenyl)-2-methylpropyl]amino]acetaldehyde

2-[[2-(3,4-difluorophenyl)-2-methylpropyl]amino]acetaldehyde (PubChem CID 115223528) has the molecular formula C12H15F2NO and a molecular weight of 227.25 g/mol. Its IUPAC name is 2-[[2-(3,4-difluorophenyl)-2-methylpropyl]amino]acetaldehyde.

Molecular Properties

Compound Name2-[[2-(3,4-difluorophenyl)-2-methylpropyl]amino]acetaldehyde
PubChem CID115223528
Molecular FormulaC12H15F2NO
Molecular Weight227.25 g/mol
Exact Mass227.11
IUPAC Name2-[[2-(3,4-difluorophenyl)-2-methylpropyl]amino]acetaldehyde
SMILESCC(C)(CNCC=O)c1ccc(F)c(F)c1
InChIInChI=1S/C12H15F2NO/c1-12(2,8-15-5-6-16)9-3-4-10(13)11(14)7-9/h3-4,6-7,15H,5,8H2,1-2H3
InChIKeyNCSJTJSAHRRRGH-UHFFFAOYSA-N
XLogP2.03
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.25
LogP ≤ 52.03
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

N-(bromomethyl)-2-(3,4-difluorophenyl)-2-methylpropan-1-amine
CID 115262544
1-N-[2-(3,4-difluorophenyl)-2-methylpropyl]propane-1,2-diamine
CID 115197053
3-[[2-(3,4-difluorophenyl)-2-methylpropyl]amino]-2,2-dimethylpropanenitrile
CID 115234381
2-[[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]amino]acetaldehyde
CID 115223587
3-[[2-(3,4-difluorophenyl)-2-methylpropyl]amino]propane-1,2-diol
CID 115122499
2-[[2-methyl-2-(4-phenylphenyl)propyl]amino]acetaldehyde
CID 115223529
N-[2-(3,4-difluorophenyl)-2-methylpropyl]-2-oxopropanamide
CID 115176125
N-[2-(3,4-difluorophenyl)-2-methylpropyl]-2-hydroxypropanamide
CID 115141139
N'-[2-(4-fluoro-3-methylphenyl)-2-methylpropyl]-N-methylethane-1,2-diamine
CID 115196149
2-[[2-methyl-2-(4-propan-2-yloxyphenyl)propyl]amino]acetaldehyde
CID 115223542
2-[[2-(4-fluoro-3-methylphenyl)-2-methylpropyl]amino]ethanethiol
CID 115224465
methyl 2-[[2-(4-fluoro-3-methylphenyl)-2-methylpropyl]amino]acetate
CID 115233215

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,4-difluorophenyl)-2-methylpropyl]amino]acetaldehyde?
The IUPAC name of 2-[[2-(3,4-difluorophenyl)-2-methylpropyl]amino]acetaldehyde (CID 115223528) is 2-[[2-(3,4-difluorophenyl)-2-methylpropyl]amino]acetaldehyde.
What is the SMILES notation for 2-[[2-(3,4-difluorophenyl)-2-methylpropyl]amino]acetaldehyde?
The canonical SMILES for 2-[[2-(3,4-difluorophenyl)-2-methylpropyl]amino]acetaldehyde is CC(C)(CNCC=O)c1ccc(F)c(F)c1.
What is the InChIKey of 2-[[2-(3,4-difluorophenyl)-2-methylpropyl]amino]acetaldehyde?
The InChIKey is NCSJTJSAHRRRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO/c1-12(2,8-15-5-6-16)9-3-4-10(13)11(14)7-9/h3-4,6-7,15H,5,8H2,1-2H3.
What are the key properties of 2-[[2-(3,4-difluorophenyl)-2-methylpropyl]amino]acetaldehyde?
2-[[2-(3,4-difluorophenyl)-2-methylpropyl]amino]acetaldehyde has a molecular weight of 227.25 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,4-difluorophenyl)-2-methylpropyl]amino]acetaldehyde is sourced from PubChem (CID 115223528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).