4-(3-methoxypropoxy)-3-(trifluoromethyl)benzaldehyde

C12H13F3O3 — CID 63320520

IUPAC4-(3-methoxypropoxy)-3-(trifluoromethyl)benzaldehyde
SMILESCOCCCOc1ccc(C=O)cc1C(F)(F)F
InChIInChI=1S/C12H13F3O3/c1-17-5-2-6-18-11-4-3-9(8-16)7-10(11)12(13,14)15/h3-4,7-8H,2,5-6H2,1H3
InChIKeyWIIXKBYLJLIYPW-UHFFFAOYSA-N
MW262.23 g/mol
LogP2.93
Rot. Bonds6

About 4-(3-methoxypropoxy)-3-(trifluoromethyl)benzaldehyde

4-(3-methoxypropoxy)-3-(trifluoromethyl)benzaldehyde (PubChem CID 63320520) has the molecular formula C12H13F3O3 and a molecular weight of 262.23 g/mol. Its IUPAC name is 4-(3-methoxypropoxy)-3-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name4-(3-methoxypropoxy)-3-(trifluoromethyl)benzaldehyde
PubChem CID63320520
Molecular FormulaC12H13F3O3
Molecular Weight262.23 g/mol
Exact Mass262.08
IUPAC Name4-(3-methoxypropoxy)-3-(trifluoromethyl)benzaldehyde
SMILESCOCCCOc1ccc(C=O)cc1C(F)(F)F
InChIInChI=1S/C12H13F3O3/c1-17-5-2-6-18-11-4-3-9(8-16)7-10(11)12(13,14)15/h3-4,7-8H,2,5-6H2,1H3
InChIKeyWIIXKBYLJLIYPW-UHFFFAOYSA-N
XLogP2.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 52.93
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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Related Compounds

4-pentoxy-3-(trifluoromethyl)benzaldehyde
CID 55218912
4-(4-hydroxybutoxy)-3-(trifluoromethyl)benzaldehyde
CID 63320609
4-(2-hydroxyethoxy)-3-(trifluoromethyl)benzaldehyde
CID 63320389
3-hydroxy-4-(3-methoxypropoxy)benzaldehyde
CID 86730352
3-[4-formyl-2-(trifluoromethyl)phenoxy]-N,N-dimethylpropanamide
CID 63320392
methyl 2-[4-formyl-2-(trifluoromethyl)phenoxy]acetate
CID 63320737
4-(3-methoxypropoxy)-3-(trifluoromethyl)benzoic acid
CID 55206438
4-(bromomethyl)-1-(3-methoxypropoxy)-2-(trifluoromethyl)benzene
CID 63320546
3-methoxy-4-[2-(3-methoxypropoxy)ethoxy]benzaldehyde
CID 103179915
2-[4-formyl-2-(trifluoromethyl)phenoxy]acetamide
CID 63320694
diethyl [4-formyl-2-(trifluoromethyl)phenyl] phosphate
CID 153436835
4-[2-(2-methylimidazol-1-yl)ethoxy]-3-(trifluoromethyl)benzaldehyde
CID 63320344

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxypropoxy)-3-(trifluoromethyl)benzaldehyde?
The IUPAC name of 4-(3-methoxypropoxy)-3-(trifluoromethyl)benzaldehyde (CID 63320520) is 4-(3-methoxypropoxy)-3-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 4-(3-methoxypropoxy)-3-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 4-(3-methoxypropoxy)-3-(trifluoromethyl)benzaldehyde is COCCCOc1ccc(C=O)cc1C(F)(F)F.
What is the InChIKey of 4-(3-methoxypropoxy)-3-(trifluoromethyl)benzaldehyde?
The InChIKey is WIIXKBYLJLIYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O3/c1-17-5-2-6-18-11-4-3-9(8-16)7-10(11)12(13,14)15/h3-4,7-8H,2,5-6H2,1H3.
What are the key properties of 4-(3-methoxypropoxy)-3-(trifluoromethyl)benzaldehyde?
4-(3-methoxypropoxy)-3-(trifluoromethyl)benzaldehyde has a molecular weight of 262.23 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxypropoxy)-3-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 63320520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).