3-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-5-(trifluoromethoxy)benzaldehyde

C17H9F9O3 — CID 122476736

IUPAC3-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-5-(trifluoromethoxy)benzaldehyde
SMILESO=Cc1cc(OCc2ccc(C(F)(F)F)cc2C(F)(F)F)cc(OC(F)(F)F)c1
InChIInChI=1S/C17H9F9O3/c18-15(19,20)11-2-1-10(14(5-11)16(21,22)23)8-28-12-3-9(7-27)4-13(6-12)29-17(24,25)26/h1-7H,8H2
InChIKeyNZIALKZARRXFLJ-UHFFFAOYSA-N
MW432.24 g/mol
LogP6.01
Rot. Bonds5

About 3-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-5-(trifluoromethoxy)benzaldehyde

3-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-5-(trifluoromethoxy)benzaldehyde (PubChem CID 122476736) has the molecular formula C17H9F9O3 and a molecular weight of 432.24 g/mol. Its IUPAC name is 3-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-5-(trifluoromethoxy)benzaldehyde.

Molecular Properties

Compound Name3-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-5-(trifluoromethoxy)benzaldehyde
PubChem CID122476736
Molecular FormulaC17H9F9O3
Molecular Weight432.24 g/mol
Exact Mass432.04
IUPAC Name3-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-5-(trifluoromethoxy)benzaldehyde
SMILESO=Cc1cc(OCc2ccc(C(F)(F)F)cc2C(F)(F)F)cc(OC(F)(F)F)c1
InChIInChI=1S/C17H9F9O3/c18-15(19,20)11-2-1-10(14(5-11)16(21,22)23)8-28-12-3-9(7-27)4-13(6-12)29-17(24,25)26/h1-7H,8H2
InChIKeyNZIALKZARRXFLJ-UHFFFAOYSA-N
XLogP6.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.24
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(trifluoromethyl)-4-[[4-(trifluoromethyl)phenoxy]methyl]benzaldehyde
CID 121424163
3-bromo-5-[[2-fluoro-5-(trifluoromethyl)phenyl]methoxy]benzaldehyde
CID 122476289
4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-phenylmethoxybenzaldehyde
CID 86668560
3-(trifluoromethoxy)-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]benzaldehyde
CID 122475563
3-[[2-(trifluoromethyl)phenyl]methoxy]benzaldehyde
CID 141490494
3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-(2,2,2-trifluoroethoxy)benzaldehyde
CID 122475998
3-[(2,6-dichlorophenyl)methoxy]-5-(trifluoromethyl)benzaldehyde
CID 122475914
3-(thiophen-3-ylmethoxy)-5-(trifluoromethyl)benzaldehyde
CID 122475730
5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 87352883
1-(ethoxymethyl)-2,4-bis(trifluoromethyl)benzene
CID 90702752
3-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzaldehyde
CID 118811729
4-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-3-methoxybenzaldehyde
CID 143085806

Frequently Asked Questions

What is the IUPAC name of 3-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-5-(trifluoromethoxy)benzaldehyde?
The IUPAC name of 3-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-5-(trifluoromethoxy)benzaldehyde (CID 122476736) is 3-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-5-(trifluoromethoxy)benzaldehyde.
What is the SMILES notation for 3-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-5-(trifluoromethoxy)benzaldehyde?
The canonical SMILES for 3-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-5-(trifluoromethoxy)benzaldehyde is O=Cc1cc(OCc2ccc(C(F)(F)F)cc2C(F)(F)F)cc(OC(F)(F)F)c1.
What is the InChIKey of 3-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-5-(trifluoromethoxy)benzaldehyde?
The InChIKey is NZIALKZARRXFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F9O3/c18-15(19,20)11-2-1-10(14(5-11)16(21,22)23)8-28-12-3-9(7-27)4-13(6-12)29-17(24,25)26/h1-7H,8H2.
What are the key properties of 3-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-5-(trifluoromethoxy)benzaldehyde?
3-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-5-(trifluoromethoxy)benzaldehyde has a molecular weight of 432.24 g/mol, XLogP of 6.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-5-(trifluoromethoxy)benzaldehyde is sourced from PubChem (CID 122476736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).