3-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzaldehyde

C15H8F6O2 — CID 118811729

IUPAC3-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzaldehyde
SMILESO=Cc1cc(-c2ccc(OC(F)(F)F)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C15H8F6O2/c16-14(17,18)12-6-9(8-22)5-11(7-12)10-1-3-13(4-2-10)23-15(19,20)21/h1-8H
InChIKeyVGQXUCAMDDLQPU-UHFFFAOYSA-N
MW334.22 g/mol
LogP5.08
Rot. Bonds3

About 3-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzaldehyde

3-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzaldehyde (PubChem CID 118811729) has the molecular formula C15H8F6O2 and a molecular weight of 334.22 g/mol. Its IUPAC name is 3-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name3-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzaldehyde
PubChem CID118811729
Molecular FormulaC15H8F6O2
Molecular Weight334.22 g/mol
Exact Mass334.04
IUPAC Name3-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzaldehyde
SMILESO=Cc1cc(-c2ccc(OC(F)(F)F)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C15H8F6O2/c16-14(17,18)12-6-9(8-22)5-11(7-12)10-1-3-13(4-2-10)23-15(19,20)21/h1-8H
InChIKeyVGQXUCAMDDLQPU-UHFFFAOYSA-N
XLogP5.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.22
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-5-[4-(trifluoromethoxy)phenyl]benzaldehyde
CID 122475705
3-phenyl-5-(trifluoromethoxy)benzaldehyde
CID 122475037
2,6-difluoro-4-[4-(trifluoromethoxy)phenyl]benzaldehyde
CID 175684292
methane;4-[5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]benzaldehyde
CID 143849528
4-hydroxy-3-[4-(trifluoromethoxy)phenyl]benzaldehyde
CID 165416807
4-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)benzaldehyde
CID 134627713
ethyl 3-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzoate
CID 134633183
2,6-bis[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)pyridine
CID 134618302
2,5-bis[4-(trifluoromethoxy)phenyl]benzaldehyde
CID 162538499
3-(trifluoromethoxy)-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]benzaldehyde
CID 122475563
1-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-3,5-bis(trifluoromethyl)benzene
CID 163216983
1-fluoro-3,5-bis[4-(trifluoromethoxy)phenyl]benzene
CID 164895353

Frequently Asked Questions

What is the IUPAC name of 3-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzaldehyde?
The IUPAC name of 3-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzaldehyde (CID 118811729) is 3-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 3-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 3-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzaldehyde is O=Cc1cc(-c2ccc(OC(F)(F)F)cc2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzaldehyde?
The InChIKey is VGQXUCAMDDLQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F6O2/c16-14(17,18)12-6-9(8-22)5-11(7-12)10-1-3-13(4-2-10)23-15(19,20)21/h1-8H.
What are the key properties of 3-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzaldehyde?
3-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzaldehyde has a molecular weight of 334.22 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 118811729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).