3-ethoxy-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzaldehyde

C14H17F3O4 — CID 61491424

IUPAC3-ethoxy-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzaldehyde
SMILESCCOc1cccc(C=O)c1OCCCOCC(F)(F)F
InChIInChI=1S/C14H17F3O4/c1-2-20-12-6-3-5-11(9-18)13(12)21-8-4-7-19-10-14(15,16)17/h3,5-6,9H,2,4,7-8,10H2,1H3
InChIKeyPJOSARFDJLJUEG-UHFFFAOYSA-N
MW306.28 g/mol
LogP3.25
Rot. Bonds9

About 3-ethoxy-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzaldehyde

3-ethoxy-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzaldehyde (PubChem CID 61491424) has the molecular formula C14H17F3O4 and a molecular weight of 306.28 g/mol. Its IUPAC name is 3-ethoxy-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzaldehyde.

Molecular Properties

Compound Name3-ethoxy-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzaldehyde
PubChem CID61491424
Molecular FormulaC14H17F3O4
Molecular Weight306.28 g/mol
Exact Mass306.11
IUPAC Name3-ethoxy-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzaldehyde
SMILESCCOc1cccc(C=O)c1OCCCOCC(F)(F)F
InChIInChI=1S/C14H17F3O4/c1-2-20-12-6-3-5-11(9-18)13(12)21-8-4-7-19-10-14(15,16)17/h3,5-6,9H,2,4,7-8,10H2,1H3
InChIKeyPJOSARFDJLJUEG-UHFFFAOYSA-N
XLogP3.25
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 53.25
H-Bond Donors ≤ 50
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

3-ethoxy-2-(3-ethoxypropoxy)benzaldehyde
CID 65175736
2,3-bis(2,2,2-trifluoroethoxy)benzaldehyde
CID 154667088
4-(2-ethoxy-6-formylphenoxy)butanenitrile
CID 43366511
3-ethoxy-2-(3-phenylpropoxy)benzaldehyde
CID 43366508
3-bromo-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzaldehyde
CID 54962323
3-(2-ethoxy-6-formylphenoxy)propanoic acid
CID 63950736
3-(2-ethoxy-6-formylphenoxy)-2,2-dimethylpropanoic acid
CID 79624513
3-ethoxy-2-(2-phenylsulfanylethoxy)benzaldehyde
CID 79227554
3-ethoxy-2-[3-(oxolan-2-yl)propoxy]benzaldehyde
CID 65161228
1-[3-(2,2,2-trifluoroethoxy)propoxy]naphthalene
CID 64764413
3-chloro-2-(3-ethoxypropoxy)benzaldehyde
CID 112611490
2,3-bis(2-fluoroethoxy)benzaldehyde
CID 15058684

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzaldehyde?
The IUPAC name of 3-ethoxy-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzaldehyde (CID 61491424) is 3-ethoxy-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzaldehyde.
What is the SMILES notation for 3-ethoxy-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzaldehyde?
The canonical SMILES for 3-ethoxy-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzaldehyde is CCOc1cccc(C=O)c1OCCCOCC(F)(F)F.
What is the InChIKey of 3-ethoxy-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzaldehyde?
The InChIKey is PJOSARFDJLJUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O4/c1-2-20-12-6-3-5-11(9-18)13(12)21-8-4-7-19-10-14(15,16)17/h3,5-6,9H,2,4,7-8,10H2,1H3.
What are the key properties of 3-ethoxy-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzaldehyde?
3-ethoxy-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzaldehyde has a molecular weight of 306.28 g/mol, XLogP of 3.25, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzaldehyde is sourced from PubChem (CID 61491424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).