4-[2-(difluoromethyl)-4-(trifluoromethyl)phenoxy]-3-methoxybenzaldehyde

C16H11F5O3 — CID 87642906

IUPAC4-[2-(difluoromethyl)-4-(trifluoromethyl)phenoxy]-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)ccc1Oc1ccc(C(F)(F)F)cc1C(F)F
InChIInChI=1S/C16H11F5O3/c1-23-14-6-9(8-22)2-4-13(14)24-12-5-3-10(16(19,20)21)7-11(12)15(17)18/h2-8,15H,1H3
InChIKeyYDZGPKOICAQBFO-UHFFFAOYSA-N
MW346.25 g/mol
LogP5.26
Rot. Bonds5

About 4-[2-(difluoromethyl)-4-(trifluoromethyl)phenoxy]-3-methoxybenzaldehyde

4-[2-(difluoromethyl)-4-(trifluoromethyl)phenoxy]-3-methoxybenzaldehyde (PubChem CID 87642906) has the molecular formula C16H11F5O3 and a molecular weight of 346.25 g/mol. Its IUPAC name is 4-[2-(difluoromethyl)-4-(trifluoromethyl)phenoxy]-3-methoxybenzaldehyde.

Molecular Properties

Compound Name4-[2-(difluoromethyl)-4-(trifluoromethyl)phenoxy]-3-methoxybenzaldehyde
PubChem CID87642906
Molecular FormulaC16H11F5O3
Molecular Weight346.25 g/mol
Exact Mass346.06
IUPAC Name4-[2-(difluoromethyl)-4-(trifluoromethyl)phenoxy]-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)ccc1Oc1ccc(C(F)(F)F)cc1C(F)F
InChIInChI=1S/C16H11F5O3/c1-23-14-6-9(8-22)2-4-13(14)24-12-5-3-10(16(19,20)21)7-11(12)15(17)18/h2-8,15H,1H3
InChIKeyYDZGPKOICAQBFO-UHFFFAOYSA-N
XLogP5.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.25
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 4-[2-(difluoromethyl)-4-(trifluoromethyl)phenoxy]-3-methoxybenzaldehyde 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

2-(difluoromethyl)-1-methoxy-4-(trifluoromethyl)benzene
CID 46311740
3-methoxy-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzaldehyde
CID 39860875
4-(2-ethoxy-4-formylphenoxy)-3-methoxybenzaldehyde
CID 174408807
4-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-3-methoxybenzaldehyde
CID 143085806
3,5-dimethoxy-4-[4-(trifluoromethyl)phenoxy]benzaldehyde
CID 170440980
3-[3,5-bis(trifluoromethyl)phenyl]-4-methoxybenzaldehyde
CID 118071467
2-[3-(difluoromethyl)-4-methoxyphenyl]propan-2-amine
CID 117306672
[4-formyl-2-(4-formyl-2-methoxyphenoxy)-6-methoxyphenyl] formate
CID 162660867
N-(5-formyl-2-methoxyphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]formamide
CID 139985276
4-[12-(4-formyl-2-methoxyphenoxy)dodecoxy]-3-methoxybenzaldehyde
CID 101048187
4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]benzaldehyde
CID 842707
4-(3-chlorophenoxy)-3-methoxybenzaldehyde
CID 141471481

Frequently Asked Questions

What is the IUPAC name of 4-[2-(difluoromethyl)-4-(trifluoromethyl)phenoxy]-3-methoxybenzaldehyde?
The IUPAC name of 4-[2-(difluoromethyl)-4-(trifluoromethyl)phenoxy]-3-methoxybenzaldehyde (CID 87642906) is 4-[2-(difluoromethyl)-4-(trifluoromethyl)phenoxy]-3-methoxybenzaldehyde.
What is the SMILES notation for 4-[2-(difluoromethyl)-4-(trifluoromethyl)phenoxy]-3-methoxybenzaldehyde?
The canonical SMILES for 4-[2-(difluoromethyl)-4-(trifluoromethyl)phenoxy]-3-methoxybenzaldehyde is COc1cc(C=O)ccc1Oc1ccc(C(F)(F)F)cc1C(F)F.
What is the InChIKey of 4-[2-(difluoromethyl)-4-(trifluoromethyl)phenoxy]-3-methoxybenzaldehyde?
The InChIKey is YDZGPKOICAQBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F5O3/c1-23-14-6-9(8-22)2-4-13(14)24-12-5-3-10(16(19,20)21)7-11(12)15(17)18/h2-8,15H,1H3.
What are the key properties of 4-[2-(difluoromethyl)-4-(trifluoromethyl)phenoxy]-3-methoxybenzaldehyde?
4-[2-(difluoromethyl)-4-(trifluoromethyl)phenoxy]-3-methoxybenzaldehyde has a molecular weight of 346.25 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(difluoromethyl)-4-(trifluoromethyl)phenoxy]-3-methoxybenzaldehyde is sourced from PubChem (CID 87642906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).