2-[2-(2,5-difluoro-4-methoxyphenyl)ethylamino]acetaldehyde

C11H13F2NO2 — CID 115223282

IUPAC2-[2-(2,5-difluoro-4-methoxyphenyl)ethylamino]acetaldehyde
SMILESCOc1cc(F)c(CCNCC=O)cc1F
InChIInChI=1S/C11H13F2NO2/c1-16-11-7-9(12)8(6-10(11)13)2-3-14-4-5-15/h5-7,14H,2-4H2,1H3
InChIKeyYJFHUSOMZPJBQB-UHFFFAOYSA-N
MW229.23 g/mol
LogP1.30
Rot. Bonds6

About 2-[2-(2,5-difluoro-4-methoxyphenyl)ethylamino]acetaldehyde

2-[2-(2,5-difluoro-4-methoxyphenyl)ethylamino]acetaldehyde (PubChem CID 115223282) has the molecular formula C11H13F2NO2 and a molecular weight of 229.23 g/mol. Its IUPAC name is 2-[2-(2,5-difluoro-4-methoxyphenyl)ethylamino]acetaldehyde.

Molecular Properties

Compound Name2-[2-(2,5-difluoro-4-methoxyphenyl)ethylamino]acetaldehyde
PubChem CID115223282
Molecular FormulaC11H13F2NO2
Molecular Weight229.23 g/mol
Exact Mass229.09
IUPAC Name2-[2-(2,5-difluoro-4-methoxyphenyl)ethylamino]acetaldehyde
SMILESCOc1cc(F)c(CCNCC=O)cc1F
InChIInChI=1S/C11H13F2NO2/c1-16-11-7-9(12)8(6-10(11)13)2-3-14-4-5-15/h5-7,14H,2-4H2,1H3
InChIKeyYJFHUSOMZPJBQB-UHFFFAOYSA-N
XLogP1.30
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-(2,5-difluoro-4-methoxyphenyl)propanal
CID 73014070
2-[2-(2,5-difluoro-4-methoxyphenyl)ethylamino]acetic acid
CID 112518457
2-[2-(2-methoxy-4,5-dimethylphenyl)ethylamino]acetaldehyde
CID 115223198
2-(2,5-difluoro-4-methoxyphenyl)ethylcarbamic acid
CID 115171185
1-amino-3-[2-(2,5-difluoro-4-methoxyphenyl)ethyl]urea
CID 115192963
2-[2-(2,5-difluoro-4-methoxyphenyl)ethylamino]-2-methylpropanenitrile
CID 115129623
N'-[(2,5-difluoro-4-methoxyphenyl)methyl]-N-ethylethane-1,2-diamine
CID 115205877
3-(2,5-difluoro-4-methoxyphenyl)propanehydrazide
CID 116843529
(2,5-difluoro-4-methoxyphenyl)methylhydrazine
CID 116932362
N-[(5-fluoro-2,4-dimethoxyphenyl)methyl]formamide
CID 171538109
2-(5-bromo-2-fluoro-4-methoxyphenyl)-N-methylethanamine
CID 84710711
1-[2-(2,5-difluoro-4-methoxyphenyl)ethyl]-1-methylurea
CID 115168702

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-difluoro-4-methoxyphenyl)ethylamino]acetaldehyde?
The IUPAC name of 2-[2-(2,5-difluoro-4-methoxyphenyl)ethylamino]acetaldehyde (CID 115223282) is 2-[2-(2,5-difluoro-4-methoxyphenyl)ethylamino]acetaldehyde.
What is the SMILES notation for 2-[2-(2,5-difluoro-4-methoxyphenyl)ethylamino]acetaldehyde?
The canonical SMILES for 2-[2-(2,5-difluoro-4-methoxyphenyl)ethylamino]acetaldehyde is COc1cc(F)c(CCNCC=O)cc1F.
What is the InChIKey of 2-[2-(2,5-difluoro-4-methoxyphenyl)ethylamino]acetaldehyde?
The InChIKey is YJFHUSOMZPJBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO2/c1-16-11-7-9(12)8(6-10(11)13)2-3-14-4-5-15/h5-7,14H,2-4H2,1H3.
What are the key properties of 2-[2-(2,5-difluoro-4-methoxyphenyl)ethylamino]acetaldehyde?
2-[2-(2,5-difluoro-4-methoxyphenyl)ethylamino]acetaldehyde has a molecular weight of 229.23 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-difluoro-4-methoxyphenyl)ethylamino]acetaldehyde is sourced from PubChem (CID 115223282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).