3-[3,5-bis(trifluoromethyl)phenyl]-4-methoxybenzaldehyde

C16H10F6O2 — CID 118071467

IUPAC3-[3,5-bis(trifluoromethyl)phenyl]-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H10F6O2/c1-24-14-3-2-9(8-23)4-13(14)10-5-11(15(17,18)19)7-12(6-10)16(20,21)22/h2-8H,1H3
InChIKeyGMUXIFKUCFGQIY-UHFFFAOYSA-N
MW348.24 g/mol
LogP5.21
Rot. Bonds3

About 3-[3,5-bis(trifluoromethyl)phenyl]-4-methoxybenzaldehyde

3-[3,5-bis(trifluoromethyl)phenyl]-4-methoxybenzaldehyde (PubChem CID 118071467) has the molecular formula C16H10F6O2 and a molecular weight of 348.24 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]-4-methoxybenzaldehyde.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)phenyl]-4-methoxybenzaldehyde
PubChem CID118071467
Molecular FormulaC16H10F6O2
Molecular Weight348.24 g/mol
Exact Mass348.06
IUPAC Name3-[3,5-bis(trifluoromethyl)phenyl]-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H10F6O2/c1-24-14-3-2-9(8-23)4-13(14)10-5-11(15(17,18)19)7-12(6-10)16(20,21)22/h2-8H,1H3
InChIKeyGMUXIFKUCFGQIY-UHFFFAOYSA-N
XLogP5.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.24
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-4-methoxybenzaldehyde?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-4-methoxybenzaldehyde (CID 118071467) is 3-[3,5-bis(trifluoromethyl)phenyl]-4-methoxybenzaldehyde.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenyl]-4-methoxybenzaldehyde?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]-4-methoxybenzaldehyde is COc1ccc(C=O)cc1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)phenyl]-4-methoxybenzaldehyde?
The InChIKey is GMUXIFKUCFGQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F6O2/c1-24-14-3-2-9(8-23)4-13(14)10-5-11(15(17,18)19)7-12(6-10)16(20,21)22/h2-8H,1H3.
What are the key properties of 3-[3,5-bis(trifluoromethyl)phenyl]-4-methoxybenzaldehyde?
3-[3,5-bis(trifluoromethyl)phenyl]-4-methoxybenzaldehyde has a molecular weight of 348.24 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)phenyl]-4-methoxybenzaldehyde is sourced from PubChem (CID 118071467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).