3-(4-fluorophenyl)-2,4,4-trimethoxybutanal

C13H17FO4 — CID 87392982

IUPAC3-(4-fluorophenyl)-2,4,4-trimethoxybutanal
SMILESCOC(C=O)C(c1ccc(F)cc1)C(OC)OC
InChIInChI=1S/C13H17FO4/c1-16-11(8-15)12(13(17-2)18-3)9-4-6-10(14)7-5-9/h4-8,11-13H,1-3H3
InChIKeyMSDUNKAAEJYLIC-UHFFFAOYSA-N
MW256.27 g/mol
LogP1.74
Rot. Bonds7

About 3-(4-fluorophenyl)-2,4,4-trimethoxybutanal

3-(4-fluorophenyl)-2,4,4-trimethoxybutanal (PubChem CID 87392982) has the molecular formula C13H17FO4 and a molecular weight of 256.27 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2,4,4-trimethoxybutanal.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2,4,4-trimethoxybutanal
PubChem CID87392982
Molecular FormulaC13H17FO4
Molecular Weight256.27 g/mol
Exact Mass256.11
IUPAC Name3-(4-fluorophenyl)-2,4,4-trimethoxybutanal
SMILESCOC(C=O)C(c1ccc(F)cc1)C(OC)OC
InChIInChI=1S/C13H17FO4/c1-16-11(8-15)12(13(17-2)18-3)9-4-6-10(14)7-5-9/h4-8,11-13H,1-3H3
InChIKeyMSDUNKAAEJYLIC-UHFFFAOYSA-N
XLogP1.74
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,1-Diethoxy-3-(4-fluorophenyl)propan-2-one
CID 11042838
2-(2,2-Dimethoxyacetyl)-7-[(3-fluorophenyl)methyl]cycloheptan-1-one
CID 58882507
2-(2,2-Dimethoxyacetyl)-5-[(3-fluorophenyl)methyl]cyclopentan-1-one
CID 59457443
(3S)-3-(2-fluorophenyl)-5,5-dimethyloxolane-2-carbaldehyde
CID 59963923
(3S)-3-(4-fluorophenyl)-5,5-dimethyloxolane-2-carbaldehyde
CID 59963933
5,5-Diethoxy-3-(2-fluorophenyl)pentan-2-one
CID 69455588
3-(4-Fluorophenyl)-2,4,4-trimethoxybut-1-en-1-one
CID 87392983
4-Cyclohexyl-3-(2-fluorophenyl)-4-methoxybutanal
CID 87954853
3-(2-Fluorophenyl)-2-methoxypropanal
CID 105439949
3-(2,5-Difluorophenyl)-2-(oxan-2-yloxy)propanal
CID 118420546
3-(2-Fluorophenyl)-2-methoxybutanal
CID 147233969
Ethyl 4-(4-fluorophenyl)-3-(2-oxoethoxy)butanoate
CID 150675408

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2,4,4-trimethoxybutanal?
The IUPAC name of 3-(4-fluorophenyl)-2,4,4-trimethoxybutanal (CID 87392982) is 3-(4-fluorophenyl)-2,4,4-trimethoxybutanal.
What is the SMILES notation for 3-(4-fluorophenyl)-2,4,4-trimethoxybutanal?
The canonical SMILES for 3-(4-fluorophenyl)-2,4,4-trimethoxybutanal is COC(C=O)C(c1ccc(F)cc1)C(OC)OC.
What is the InChIKey of 3-(4-fluorophenyl)-2,4,4-trimethoxybutanal?
The InChIKey is MSDUNKAAEJYLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO4/c1-16-11(8-15)12(13(17-2)18-3)9-4-6-10(14)7-5-9/h4-8,11-13H,1-3H3.
What are the key properties of 3-(4-fluorophenyl)-2,4,4-trimethoxybutanal?
3-(4-fluorophenyl)-2,4,4-trimethoxybutanal has a molecular weight of 256.27 g/mol, XLogP of 1.74, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2,4,4-trimethoxybutanal is sourced from PubChem (CID 87392982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).