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

C21H12F6O3 — CID 162538499

IUPAC2,5-bis[4-(trifluoromethoxy)phenyl]benzaldehyde
SMILESO=Cc1cc(-c2ccc(OC(F)(F)F)cc2)ccc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H12F6O3/c22-20(23,24)29-17-6-1-13(2-7-17)15-5-10-19(16(11-15)12-28)14-3-8-18(9-4-14)30-21(25,26)27/h1-12H
InChIKeyUOXQYYOPKRYXFC-UHFFFAOYSA-N
MW426.31 g/mol
LogP6.63
Rot. Bonds5

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

2,5-bis[4-(trifluoromethoxy)phenyl]benzaldehyde (PubChem CID 162538499) has the molecular formula C21H12F6O3 and a molecular weight of 426.31 g/mol. Its IUPAC name is 2,5-bis[4-(trifluoromethoxy)phenyl]benzaldehyde.

Molecular Properties

Compound Name2,5-bis[4-(trifluoromethoxy)phenyl]benzaldehyde
PubChem CID162538499
Molecular FormulaC21H12F6O3
Molecular Weight426.31 g/mol
Exact Mass426.07
IUPAC Name2,5-bis[4-(trifluoromethoxy)phenyl]benzaldehyde
SMILESO=Cc1cc(-c2ccc(OC(F)(F)F)cc2)ccc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H12F6O3/c22-20(23,24)29-17-6-1-13(2-7-17)15-5-10-19(16(11-15)12-28)14-3-8-18(9-4-14)30-21(25,26)27/h1-12H
InChIKeyUOXQYYOPKRYXFC-UHFFFAOYSA-N
XLogP6.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.31
LogP ≤ 56.63
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

4-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)benzaldehyde
CID 134627713
4-[4-(trifluoromethoxy)phenyl]naphthalene-1-carbaldehyde
CID 171127397
2,6-difluoro-4-[4-(trifluoromethoxy)phenyl]benzaldehyde
CID 175684292
2-[(4-chlorophenyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]benzaldehyde
CID 58007960
4-hydroxy-3-[4-(trifluoromethoxy)phenyl]benzaldehyde
CID 165416807
5,6-bis[4-(trifluoromethoxy)phenyl]pyridine-2-carbaldehyde
CID 134629132
5-methoxy-2-[4-(trifluoromethyl)phenyl]benzaldehyde
CID 103694158
(E)-3-[5-fluoro-2-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 118822082
3-[4-(trifluoromethoxy)phenyl]thiophene-2-carbaldehyde
CID 23063720
3-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzaldehyde
CID 118811729
4-[4-(trifluoromethoxy)phenyl]-1H-indole-3-carbaldehyde
CID 118807088
5-[4-(trifluoromethoxy)phenyl]-2-[[3-(trifluoromethyl)phenyl]methoxy]benzaldehyde
CID 58007781

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[4-(trifluoromethoxy)phenyl]benzaldehyde?
The IUPAC name of 2,5-bis[4-(trifluoromethoxy)phenyl]benzaldehyde (CID 162538499) is 2,5-bis[4-(trifluoromethoxy)phenyl]benzaldehyde.
What is the SMILES notation for 2,5-bis[4-(trifluoromethoxy)phenyl]benzaldehyde?
The canonical SMILES for 2,5-bis[4-(trifluoromethoxy)phenyl]benzaldehyde is O=Cc1cc(-c2ccc(OC(F)(F)F)cc2)ccc1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2,5-bis[4-(trifluoromethoxy)phenyl]benzaldehyde?
The InChIKey is UOXQYYOPKRYXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F6O3/c22-20(23,24)29-17-6-1-13(2-7-17)15-5-10-19(16(11-15)12-28)14-3-8-18(9-4-14)30-21(25,26)27/h1-12H.
What are the key properties of 2,5-bis[4-(trifluoromethoxy)phenyl]benzaldehyde?
2,5-bis[4-(trifluoromethoxy)phenyl]benzaldehyde has a molecular weight of 426.31 g/mol, XLogP of 6.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[4-(trifluoromethoxy)phenyl]benzaldehyde is sourced from PubChem (CID 162538499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).