2-[1,1,1-trifluoro-3-[2-(4-methoxyphenyl)ethylamino]-2-methylpropan-2-yl]oxyacetaldehyde

C15H20F3NO3 — CID 166517037

IUPAC2-[1,1,1-trifluoro-3-[2-(4-methoxyphenyl)ethylamino]-2-methylpropan-2-yl]oxyacetaldehyde
SMILESCOc1ccc(CCNCC(C)(OCC=O)C(F)(F)F)cc1
InChIInChI=1S/C15H20F3NO3/c1-14(15(16,17)18,22-10-9-20)11-19-8-7-12-3-5-13(21-2)6-4-12/h3-6,9,19H,7-8,10-11H2,1-2H3
InChIKeyPASACOLUCKFICK-UHFFFAOYSA-N
MW319.32 g/mol
LogP2.36
Rot. Bonds9

About 2-[1,1,1-trifluoro-3-[2-(4-methoxyphenyl)ethylamino]-2-methylpropan-2-yl]oxyacetaldehyde

2-[1,1,1-trifluoro-3-[2-(4-methoxyphenyl)ethylamino]-2-methylpropan-2-yl]oxyacetaldehyde (PubChem CID 166517037) has the molecular formula C15H20F3NO3 and a molecular weight of 319.32 g/mol. Its IUPAC name is 2-[1,1,1-trifluoro-3-[2-(4-methoxyphenyl)ethylamino]-2-methylpropan-2-yl]oxyacetaldehyde.

Molecular Properties

Compound Name2-[1,1,1-trifluoro-3-[2-(4-methoxyphenyl)ethylamino]-2-methylpropan-2-yl]oxyacetaldehyde
PubChem CID166517037
Molecular FormulaC15H20F3NO3
Molecular Weight319.32 g/mol
Exact Mass319.14
IUPAC Name2-[1,1,1-trifluoro-3-[2-(4-methoxyphenyl)ethylamino]-2-methylpropan-2-yl]oxyacetaldehyde
SMILESCOc1ccc(CCNCC(C)(OCC=O)C(F)(F)F)cc1
InChIInChI=1S/C15H20F3NO3/c1-14(15(16,17)18,22-10-9-20)11-19-8-7-12-3-5-13(21-2)6-4-12/h3-6,9,19H,7-8,10-11H2,1-2H3
InChIKeyPASACOLUCKFICK-UHFFFAOYSA-N
XLogP2.36
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2,2-difluoro-N-[2-(4-methoxyphenyl)ethyl]-2-phenylethanamine
CID 116788721
4-chloro-N-[2-(4-methoxyphenyl)ethyl]-2,2-dimethylbutan-1-amine
CID 106140377
N-[2-(4-methoxyphenyl)ethyl]-2-methyl-2-phenylpropan-1-amine
CID 65445010
5-chloro-N-[2-(4-methoxyphenyl)ethyl]-2,2-dimethylpentan-1-amine
CID 106141104
N'-[2-(4-methoxyphenyl)ethyl]methanediamine
CID 115226003
2-(chloromethyl)-2-ethyl-N-[2-(4-methoxyphenyl)ethyl]butan-1-amine
CID 106252547
N-[2-(4-methoxyphenyl)ethyl]-4-(trifluoromethyl)aniline
CID 63535943
2,2,3,3-tetrafluoro-N,N'-bis[2-(4-methoxyphenyl)ethyl]butanediamide
CID 2933838
2-(4-methoxyphenyl)-N-methylethanamine;2,2,2-trifluoroacetic acid
CID 69301984
N-(2-bromoethyl)-2-(4-methoxyphenyl)ethanamine
CID 114505272
2-[2-(4-methoxyphenyl)ethylamino]acetonitrile
CID 28574147
2,2-difluoro-3-(4-methoxyphenyl)propanal
CID 54572596

Frequently Asked Questions

What is the IUPAC name of 2-[1,1,1-trifluoro-3-[2-(4-methoxyphenyl)ethylamino]-2-methylpropan-2-yl]oxyacetaldehyde?
The IUPAC name of 2-[1,1,1-trifluoro-3-[2-(4-methoxyphenyl)ethylamino]-2-methylpropan-2-yl]oxyacetaldehyde (CID 166517037) is 2-[1,1,1-trifluoro-3-[2-(4-methoxyphenyl)ethylamino]-2-methylpropan-2-yl]oxyacetaldehyde.
What is the SMILES notation for 2-[1,1,1-trifluoro-3-[2-(4-methoxyphenyl)ethylamino]-2-methylpropan-2-yl]oxyacetaldehyde?
The canonical SMILES for 2-[1,1,1-trifluoro-3-[2-(4-methoxyphenyl)ethylamino]-2-methylpropan-2-yl]oxyacetaldehyde is COc1ccc(CCNCC(C)(OCC=O)C(F)(F)F)cc1.
What is the InChIKey of 2-[1,1,1-trifluoro-3-[2-(4-methoxyphenyl)ethylamino]-2-methylpropan-2-yl]oxyacetaldehyde?
The InChIKey is PASACOLUCKFICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NO3/c1-14(15(16,17)18,22-10-9-20)11-19-8-7-12-3-5-13(21-2)6-4-12/h3-6,9,19H,7-8,10-11H2,1-2H3.
What are the key properties of 2-[1,1,1-trifluoro-3-[2-(4-methoxyphenyl)ethylamino]-2-methylpropan-2-yl]oxyacetaldehyde?
2-[1,1,1-trifluoro-3-[2-(4-methoxyphenyl)ethylamino]-2-methylpropan-2-yl]oxyacetaldehyde has a molecular weight of 319.32 g/mol, XLogP of 2.36, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1,1-trifluoro-3-[2-(4-methoxyphenyl)ethylamino]-2-methylpropan-2-yl]oxyacetaldehyde is sourced from PubChem (CID 166517037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).