4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2-(trifluoromethyl)benzaldehyde

C14H17F3O3 — CID 115942150

IUPAC4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2-(trifluoromethyl)benzaldehyde
SMILESCC(C)(C)OCCOc1ccc(C=O)c(C(F)(F)F)c1
InChIInChI=1S/C14H17F3O3/c1-13(2,3)20-7-6-19-11-5-4-10(9-18)12(8-11)14(15,16)17/h4-5,8-9H,6-7H2,1-3H3
InChIKeyVCRJPSRPYVUECJ-UHFFFAOYSA-N
MW290.28 g/mol
LogP3.71
Rot. Bonds5

About 4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2-(trifluoromethyl)benzaldehyde

4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2-(trifluoromethyl)benzaldehyde (PubChem CID 115942150) has the molecular formula C14H17F3O3 and a molecular weight of 290.28 g/mol. Its IUPAC name is 4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2-(trifluoromethyl)benzaldehyde
PubChem CID115942150
Molecular FormulaC14H17F3O3
Molecular Weight290.28 g/mol
Exact Mass290.11
IUPAC Name4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2-(trifluoromethyl)benzaldehyde
SMILESCC(C)(C)OCCOc1ccc(C=O)c(C(F)(F)F)c1
InChIInChI=1S/C14H17F3O3/c1-13(2,3)20-7-6-19-11-5-4-10(9-18)12(8-11)14(15,16)17/h4-5,8-9H,6-7H2,1-3H3
InChIKeyVCRJPSRPYVUECJ-UHFFFAOYSA-N
XLogP3.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 53.71
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2-(trifluoromethyl)benzaldehyde?
The IUPAC name of 4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2-(trifluoromethyl)benzaldehyde (CID 115942150) is 4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2-(trifluoromethyl)benzaldehyde is CC(C)(C)OCCOc1ccc(C=O)c(C(F)(F)F)c1.
What is the InChIKey of 4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2-(trifluoromethyl)benzaldehyde?
The InChIKey is VCRJPSRPYVUECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O3/c1-13(2,3)20-7-6-19-11-5-4-10(9-18)12(8-11)14(15,16)17/h4-5,8-9H,6-7H2,1-3H3.
What are the key properties of 4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2-(trifluoromethyl)benzaldehyde?
4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2-(trifluoromethyl)benzaldehyde has a molecular weight of 290.28 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 115942150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).