4-[[4-formyl-2-(trifluoromethyl)phenoxy]methyl]-3-methoxybenzonitrile

C17H12F3NO3 — CID 155570792

IUPAC4-[[4-formyl-2-(trifluoromethyl)phenoxy]methyl]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1COc1ccc(C=O)cc1C(F)(F)F
InChIInChI=1S/C17H12F3NO3/c1-23-16-7-11(8-21)2-4-13(16)10-24-15-5-3-12(9-22)6-14(15)17(18,19)20/h2-7,9H,10H2,1H3
InChIKeySWGIILFFOIAWOA-UHFFFAOYSA-N
MW335.28 g/mol
LogP3.98
Rot. Bonds5

About 4-[[4-formyl-2-(trifluoromethyl)phenoxy]methyl]-3-methoxybenzonitrile

4-[[4-formyl-2-(trifluoromethyl)phenoxy]methyl]-3-methoxybenzonitrile (PubChem CID 155570792) has the molecular formula C17H12F3NO3 and a molecular weight of 335.28 g/mol. Its IUPAC name is 4-[[4-formyl-2-(trifluoromethyl)phenoxy]methyl]-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-[[4-formyl-2-(trifluoromethyl)phenoxy]methyl]-3-methoxybenzonitrile
PubChem CID155570792
Molecular FormulaC17H12F3NO3
Molecular Weight335.28 g/mol
Exact Mass335.08
IUPAC Name4-[[4-formyl-2-(trifluoromethyl)phenoxy]methyl]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1COc1ccc(C=O)cc1C(F)(F)F
InChIInChI=1S/C17H12F3NO3/c1-23-16-7-11(8-21)2-4-13(16)10-24-15-5-3-12(9-22)6-14(15)17(18,19)20/h2-7,9H,10H2,1H3
InChIKeySWGIILFFOIAWOA-UHFFFAOYSA-N
XLogP3.98
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.28
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-[(4-formyl-2-methoxyphenoxy)methyl]benzonitrile
CID 24706374
3-[(5-formyl-2-methoxyphenyl)methoxy]-4-methylbenzonitrile
CID 103760374
3-chloro-4-[(2-chloro-4-formylphenoxy)methyl]benzonitrile
CID 102666727
4-[(2-formylphenoxy)methyl]-3-(trifluoromethyl)benzonitrile
CID 166407075
4-[(2-bromo-4-formylphenoxy)methyl]-3-methylbenzonitrile
CID 114482394
3-methoxy-4-(2-oxoethyl)benzonitrile
CID 77230687
4-(3-methoxypropoxy)-3-(trifluoromethyl)benzaldehyde
CID 63320520
4-[(4-cyano-2-methoxyphenoxy)methyl]-3-methylbenzonitrile
CID 114481463
4-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-3-methoxybenzaldehyde
CID 143085806
4-[[4-(fluoromethyl)phenyl]methoxy]-3-(trifluoromethyl)benzaldehyde
CID 89022635
methyl 2-[4-formyl-2-(trifluoromethyl)phenoxy]acetate
CID 63320737
3-(trifluoromethyl)-4-[[4-(trifluoromethyl)phenoxy]methyl]benzaldehyde
CID 121424163

Frequently Asked Questions

What is the IUPAC name of 4-[[4-formyl-2-(trifluoromethyl)phenoxy]methyl]-3-methoxybenzonitrile?
The IUPAC name of 4-[[4-formyl-2-(trifluoromethyl)phenoxy]methyl]-3-methoxybenzonitrile (CID 155570792) is 4-[[4-formyl-2-(trifluoromethyl)phenoxy]methyl]-3-methoxybenzonitrile.
What is the SMILES notation for 4-[[4-formyl-2-(trifluoromethyl)phenoxy]methyl]-3-methoxybenzonitrile?
The canonical SMILES for 4-[[4-formyl-2-(trifluoromethyl)phenoxy]methyl]-3-methoxybenzonitrile is COc1cc(C#N)ccc1COc1ccc(C=O)cc1C(F)(F)F.
What is the InChIKey of 4-[[4-formyl-2-(trifluoromethyl)phenoxy]methyl]-3-methoxybenzonitrile?
The InChIKey is SWGIILFFOIAWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3NO3/c1-23-16-7-11(8-21)2-4-13(16)10-24-15-5-3-12(9-22)6-14(15)17(18,19)20/h2-7,9H,10H2,1H3.
What are the key properties of 4-[[4-formyl-2-(trifluoromethyl)phenoxy]methyl]-3-methoxybenzonitrile?
4-[[4-formyl-2-(trifluoromethyl)phenoxy]methyl]-3-methoxybenzonitrile has a molecular weight of 335.28 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-formyl-2-(trifluoromethyl)phenoxy]methyl]-3-methoxybenzonitrile is sourced from PubChem (CID 155570792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).