4-methoxy-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzaldehyde

C12H13F3O4 — CID 61490686

IUPAC4-methoxy-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzaldehyde
SMILESCOc1ccc(C=O)cc1OCCOCC(F)(F)F
InChIInChI=1S/C12H13F3O4/c1-17-10-3-2-9(7-16)6-11(10)19-5-4-18-8-12(13,14)15/h2-3,6-7H,4-5,8H2,1H3
InChIKeyQATWXOSKWYIDFG-UHFFFAOYSA-N
MW278.23 g/mol
LogP2.47
Rot. Bonds7

About 4-methoxy-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzaldehyde

4-methoxy-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzaldehyde (PubChem CID 61490686) has the molecular formula C12H13F3O4 and a molecular weight of 278.23 g/mol. Its IUPAC name is 4-methoxy-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzaldehyde.

Molecular Properties

Compound Name4-methoxy-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzaldehyde
PubChem CID61490686
Molecular FormulaC12H13F3O4
Molecular Weight278.23 g/mol
Exact Mass278.08
IUPAC Name4-methoxy-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzaldehyde
SMILESCOc1ccc(C=O)cc1OCCOCC(F)(F)F
InChIInChI=1S/C12H13F3O4/c1-17-10-3-2-9(7-16)6-11(10)19-5-4-18-8-12(13,14)15/h2-3,6-7H,4-5,8H2,1H3
InChIKeyQATWXOSKWYIDFG-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'}

Analyze 4-methoxy-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzaldehyde
CID 61490800
3-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]benzaldehyde
CID 3738735
3-methoxy-4-[2-(3-methoxypropoxy)ethoxy]benzaldehyde
CID 103179915
4-(bromomethyl)-1-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
CID 61490859
4-methoxy-3-(3-methoxy-3-methylbutoxy)benzaldehyde
CID 102974983
4-[12-(4-formyl-2-methoxyphenoxy)dodecoxy]-3-methoxybenzaldehyde
CID 101048187
4-methoxy-3-[2-(2,4,6-trichlorophenoxy)ethoxy]benzaldehyde
CID 20985477
4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-methylbenzaldehyde
CID 104562818
2-[2-(2-methoxyethoxy)ethoxy]terephthalaldehyde
CID 175893461
4-methoxy-3-(2-pyrrol-1-ylethoxy)benzaldehyde
CID 141375491
3-hept-6-enoxy-4-methoxybenzaldehyde
CID 107007313
4-(2-hydroxyethoxy)-3-methoxybenzaldehyde
CID 3152712

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzaldehyde?
The IUPAC name of 4-methoxy-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzaldehyde (CID 61490686) is 4-methoxy-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzaldehyde.
What is the SMILES notation for 4-methoxy-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzaldehyde?
The canonical SMILES for 4-methoxy-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzaldehyde is COc1ccc(C=O)cc1OCCOCC(F)(F)F.
What is the InChIKey of 4-methoxy-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzaldehyde?
The InChIKey is QATWXOSKWYIDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O4/c1-17-10-3-2-9(7-16)6-11(10)19-5-4-18-8-12(13,14)15/h2-3,6-7H,4-5,8H2,1H3.
What are the key properties of 4-methoxy-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzaldehyde?
4-methoxy-3-[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 4-methoxy-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzaldehyde is sourced from PubChem (CID 61490686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).