2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(3,4-difluorophenyl)oxane-4-carbaldehyde

C22H18F8O3 — CID 10184442

IUPAC2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(3,4-difluorophenyl)oxane-4-carbaldehyde
SMILESCC(OC1OCCC(C=O)C1c1ccc(F)c(F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H18F8O3/c1-11(14-6-15(21(25,26)27)9-16(7-14)22(28,29)30)33-20-19(13(10-31)4-5-32-20)12-2-3-17(23)18(24)8-12/h2-3,6-11,13,19-20H,4-5H2,1H3
InChIKeySOHIUXZWIJKGJS-UHFFFAOYSA-N
MW482.37 g/mol
LogP6.43
Rot. Bonds5

About 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(3,4-difluorophenyl)oxane-4-carbaldehyde

2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(3,4-difluorophenyl)oxane-4-carbaldehyde (PubChem CID 10184442) has the molecular formula C22H18F8O3 and a molecular weight of 482.37 g/mol. Its IUPAC name is 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(3,4-difluorophenyl)oxane-4-carbaldehyde.

Molecular Properties

Compound Name2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(3,4-difluorophenyl)oxane-4-carbaldehyde
PubChem CID10184442
Molecular FormulaC22H18F8O3
Molecular Weight482.37 g/mol
Exact Mass482.11
IUPAC Name2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(3,4-difluorophenyl)oxane-4-carbaldehyde
SMILESCC(OC1OCCC(C=O)C1c1ccc(F)c(F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H18F8O3/c1-11(14-6-15(21(25,26)27)9-16(7-14)22(28,29)30)33-20-19(13(10-31)4-5-32-20)12-2-3-17(23)18(24)8-12/h2-3,6-11,13,19-20H,4-5H2,1H3
InChIKeySOHIUXZWIJKGJS-UHFFFAOYSA-N
XLogP6.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.37
LogP ≤ 56.43
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

[2-[1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methanol
CID 18419710
(5R,7S,9R)-7,9-bis[3-(trifluoromethyl)phenyl]-1,8,10-trioxaspiro[4.5]decan-2-one
CID 118708812
trans-(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)cyclohexan-1-one
CID 11561425
(2R,6R)-2-phenyl-6-phenylmethoxy-2-(trifluoromethyl)oxan-4-one
CID 14583904
2-[1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy]-3-(3,4-difluorophenyl)-4-ethenyloxane
CID 10227638
[(2R,3R,4R)-2-[(1R)-1-(3,5-Bis(trifluoromethyl)phenyl)ethoxy]-3-(3,4-difluorophenyl)-tetrahydropyran-4-yl]methanol
CID 11420320
2-[1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)oxane-4-carbaldehyde
CID 17972352
2-[1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy]-4-ethenyl-3-(4-fluorophenyl)oxane
CID 17972357
3-[1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carbaldehyde
CID 18404444
2-[1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxane-4-carbaldehyde
CID 18419662
2-[2-[1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]ethanol
CID 18419668
2-[1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy]-4-ethenyl-3-phenyloxane
CID 18419679

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(3,4-difluorophenyl)oxane-4-carbaldehyde?
The IUPAC name of 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(3,4-difluorophenyl)oxane-4-carbaldehyde (CID 10184442) is 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(3,4-difluorophenyl)oxane-4-carbaldehyde.
What is the SMILES notation for 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(3,4-difluorophenyl)oxane-4-carbaldehyde?
The canonical SMILES for 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(3,4-difluorophenyl)oxane-4-carbaldehyde is CC(OC1OCCC(C=O)C1c1ccc(F)c(F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(3,4-difluorophenyl)oxane-4-carbaldehyde?
The InChIKey is SOHIUXZWIJKGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F8O3/c1-11(14-6-15(21(25,26)27)9-16(7-14)22(28,29)30)33-20-19(13(10-31)4-5-32-20)12-2-3-17(23)18(24)8-12/h2-3,6-11,13,19-20H,4-5H2,1H3.
What are the key properties of 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(3,4-difluorophenyl)oxane-4-carbaldehyde?
2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(3,4-difluorophenyl)oxane-4-carbaldehyde has a molecular weight of 482.37 g/mol, XLogP of 6.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(3,4-difluorophenyl)oxane-4-carbaldehyde is sourced from PubChem (CID 10184442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).