3-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]benzaldehyde

C20H13F3O2 — CID 58293982

IUPAC3-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]benzaldehyde
SMILESO=Cc1cccc(COc2ccc(-c3cc(F)c(F)cc3F)cc2)c1
InChIInChI=1S/C20H13F3O2/c21-18-10-20(23)19(22)9-17(18)15-4-6-16(7-5-15)25-12-14-3-1-2-13(8-14)11-24/h1-11H,12H2
InChIKeyWBAGZRNUQPGUQR-UHFFFAOYSA-N
MW342.32 g/mol
LogP5.16
Rot. Bonds5

About 3-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]benzaldehyde

3-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]benzaldehyde (PubChem CID 58293982) has the molecular formula C20H13F3O2 and a molecular weight of 342.32 g/mol. Its IUPAC name is 3-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]benzaldehyde.

Molecular Properties

Compound Name3-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]benzaldehyde
PubChem CID58293982
Molecular FormulaC20H13F3O2
Molecular Weight342.32 g/mol
Exact Mass342.09
IUPAC Name3-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]benzaldehyde
SMILESO=Cc1cccc(COc2ccc(-c3cc(F)c(F)cc3F)cc2)c1
InChIInChI=1S/C20H13F3O2/c21-18-10-20(23)19(22)9-17(18)15-4-6-16(7-5-15)25-12-14-3-1-2-13(8-14)11-24/h1-11H,12H2
InChIKeyWBAGZRNUQPGUQR-UHFFFAOYSA-N
XLogP5.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.32
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-[[4-(trifluoromethoxy)phenoxy]methyl]benzaldehyde
CID 91655985
4-[[3-[(4-formylphenoxy)methyl]phenyl]methoxy]benzaldehyde
CID 19038438
3-[(2,4,6-trifluorophenoxy)methyl]benzaldehyde
CID 122476157
3-[[3-[[3-[(3-phenylmethoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]benzaldehyde
CID 11156824
3-[[3-[[3-[[3-[(3-formylphenyl)methoxymethyl]phenyl]methoxymethyl]phenyl]methoxymethyl]phenyl]methoxymethyl]benzaldehyde
CID 11028483
3-fluoro-4-(4-phenylmethoxyphenyl)phenol
CID 53219756
4-[(4-chloro-3-fluorophenyl)methoxy]benzaldehyde
CID 91655713
(2S)-1-[3-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carbonitrile
CID 67150366
ethyl 2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methylamino]acetate
CID 58293999
2-[3-[[4-(4,5-difluoro-2-sulfanylphenyl)phenoxy]methyl]phenyl]-2-hydroxy-1-phenylethanone
CID 118913564
1-bromo-4-[4-[(3-ethenylphenyl)methoxy]phenyl]benzene
CID 139773227
4-(cyclohexylmethoxy)-3-(4-phenylmethoxyphenyl)benzaldehyde
CID 22616636

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]benzaldehyde?
The IUPAC name of 3-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]benzaldehyde (CID 58293982) is 3-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]benzaldehyde.
What is the SMILES notation for 3-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]benzaldehyde?
The canonical SMILES for 3-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]benzaldehyde is O=Cc1cccc(COc2ccc(-c3cc(F)c(F)cc3F)cc2)c1.
What is the InChIKey of 3-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]benzaldehyde?
The InChIKey is WBAGZRNUQPGUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3O2/c21-18-10-20(23)19(22)9-17(18)15-4-6-16(7-5-15)25-12-14-3-1-2-13(8-14)11-24/h1-11H,12H2.
What are the key properties of 3-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]benzaldehyde?
3-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]benzaldehyde has a molecular weight of 342.32 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]benzaldehyde is sourced from PubChem (CID 58293982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).