5-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzaldehyde

C12H13F3O4 — CID 61490800

IUPAC5-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzaldehyde
SMILESCOc1ccc(OCCOCC(F)(F)F)c(C=O)c1
InChIInChI=1S/C12H13F3O4/c1-17-10-2-3-11(9(6-10)7-16)19-5-4-18-8-12(13,14)15/h2-3,6-7H,4-5,8H2,1H3
InChIKeyVKIAIFCJMUCKQS-UHFFFAOYSA-N
MW278.23 g/mol
LogP2.47
Rot. Bonds7

About 5-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzaldehyde

5-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzaldehyde (PubChem CID 61490800) has the molecular formula C12H13F3O4 and a molecular weight of 278.23 g/mol. Its IUPAC name is 5-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzaldehyde.

Molecular Properties

Compound Name5-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzaldehyde
PubChem CID61490800
Molecular FormulaC12H13F3O4
Molecular Weight278.23 g/mol
Exact Mass278.08
IUPAC Name5-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzaldehyde
SMILESCOc1ccc(OCCOCC(F)(F)F)c(C=O)c1
InChIInChI=1S/C12H13F3O4/c1-17-10-2-3-11(9(6-10)7-16)19-5-4-18-8-12(13,14)15/h2-3,6-7H,4-5,8H2,1H3
InChIKeyVKIAIFCJMUCKQS-UHFFFAOYSA-N
XLogP2.47
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 52.47
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

2-[4-(2-formyl-4-methoxyphenoxy)butoxy]-5-methoxybenzaldehyde
CID 11850864
4-methoxy-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzaldehyde
CID 61490686
2-(2-chloroethoxy)-5-methoxybenzaldehyde
CID 3828469
1-(chloromethyl)-4-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
CID 61490544
2-[5-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]ethanamine
CID 61490558
2-(2-hydroxy-2-methylpropoxy)-5-methoxybenzaldehyde
CID 60884654
5-methoxy-2-(3-methoxy-3-methylbutoxy)benzaldehyde
CID 103033823
5-methoxy-2-undecoxybenzaldehyde
CID 15617492
2-(2,2-difluoroethoxy)-5-methoxybenzaldehyde
CID 60922402
2-[2-(2-hydroxyethoxy)ethoxy]-4-methoxybenzaldehyde
CID 61269601
2-[2-(2-tert-butyl-4-methoxyphenoxy)ethoxy]-5-chlorobenzaldehyde
CID 22687213
4-methoxy-2-[2-(3-methylbutoxy)ethoxy]benzaldehyde
CID 61060048

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzaldehyde?
The IUPAC name of 5-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzaldehyde (CID 61490800) is 5-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzaldehyde.
What is the SMILES notation for 5-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzaldehyde?
The canonical SMILES for 5-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzaldehyde is COc1ccc(OCCOCC(F)(F)F)c(C=O)c1.
What is the InChIKey of 5-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzaldehyde?
The InChIKey is VKIAIFCJMUCKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O4/c1-17-10-2-3-11(9(6-10)7-16)19-5-4-18-8-12(13,14)15/h2-3,6-7H,4-5,8H2,1H3.
What are the key properties of 5-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzaldehyde?
5-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzaldehyde has a molecular weight of 278.23 g/mol, XLogP of 2.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzaldehyde is sourced from PubChem (CID 61490800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).