2,3,4,5,6-pentafluorobenzaldehyde;2,3,5,6-tetrafluoro-4-(2,2,2-trifluoroethoxy)benzaldehyde;2,2,2-trifluoroethanol

C18H7F15O4 — CID 160894197

IUPAC2,3,4,5,6-pentafluorobenzaldehyde;2,3,5,6-tetrafluoro-4-(2,2,2-trifluoroethoxy)benzaldehyde;2,2,2-trifluoroethanol
SMILESO=Cc1c(F)c(F)c(F)c(F)c1F.O=Cc1c(F)c(F)c(OCC(F)(F)F)c(F)c1F.OCC(F)(F)F
InChIInChI=1S/C9H3F7O2.C7HF5O.C2H3F3O/c10-4-3(1-17)5(11)7(13)8(6(4)12)18-2-9(14,15)16;8-3-2(1-13)4(9)6(11)7(12)5(3)10;3-2(4,5)1-6/h1H,2H2;1H;6H,1H2
InChIKeySOQQATIRVXFDLH-UHFFFAOYSA-N
MW572.22 g/mol
LogP5.73
Rot. Bonds4

About 2,3,4,5,6-pentafluorobenzaldehyde;2,3,5,6-tetrafluoro-4-(2,2,2-trifluoroethoxy)benzaldehyde;2,2,2-trifluoroethanol

2,3,4,5,6-pentafluorobenzaldehyde;2,3,5,6-tetrafluoro-4-(2,2,2-trifluoroethoxy)benzaldehyde;2,2,2-trifluoroethanol (PubChem CID 160894197) has the molecular formula C18H7F15O4 and a molecular weight of 572.22 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluorobenzaldehyde;2,3,5,6-tetrafluoro-4-(2,2,2-trifluoroethoxy)benzaldehyde;2,2,2-trifluoroethanol.

Molecular Properties

Compound Name2,3,4,5,6-pentafluorobenzaldehyde;2,3,5,6-tetrafluoro-4-(2,2,2-trifluoroethoxy)benzaldehyde;2,2,2-trifluoroethanol
PubChem CID160894197
Molecular FormulaC18H7F15O4
Molecular Weight572.22 g/mol
Exact Mass572.01
IUPAC Name2,3,4,5,6-pentafluorobenzaldehyde;2,3,5,6-tetrafluoro-4-(2,2,2-trifluoroethoxy)benzaldehyde;2,2,2-trifluoroethanol
SMILESO=Cc1c(F)c(F)c(F)c(F)c1F.O=Cc1c(F)c(F)c(OCC(F)(F)F)c(F)c1F.OCC(F)(F)F
InChIInChI=1S/C9H3F7O2.C7HF5O.C2H3F3O/c10-4-3(1-17)5(11)7(13)8(6(4)12)18-2-9(14,15)16;8-3-2(1-13)4(9)6(11)7(12)5(3)10;3-2(4,5)1-6/h1H,2H2;1H;6H,1H2
InChIKeySOQQATIRVXFDLH-UHFFFAOYSA-N
XLogP5.73
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.22
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentafluorobenzaldehyde;2,3,5,6-tetrafluoro-4-(2,2,2-trifluoroethoxy)benzaldehyde;2,2,2-trifluoroethanol?
The IUPAC name of 2,3,4,5,6-pentafluorobenzaldehyde;2,3,5,6-tetrafluoro-4-(2,2,2-trifluoroethoxy)benzaldehyde;2,2,2-trifluoroethanol (CID 160894197) is 2,3,4,5,6-pentafluorobenzaldehyde;2,3,5,6-tetrafluoro-4-(2,2,2-trifluoroethoxy)benzaldehyde;2,2,2-trifluoroethanol.
What is the SMILES notation for 2,3,4,5,6-pentafluorobenzaldehyde;2,3,5,6-tetrafluoro-4-(2,2,2-trifluoroethoxy)benzaldehyde;2,2,2-trifluoroethanol?
The canonical SMILES for 2,3,4,5,6-pentafluorobenzaldehyde;2,3,5,6-tetrafluoro-4-(2,2,2-trifluoroethoxy)benzaldehyde;2,2,2-trifluoroethanol is O=Cc1c(F)c(F)c(F)c(F)c1F.O=Cc1c(F)c(F)c(OCC(F)(F)F)c(F)c1F.OCC(F)(F)F.
What is the InChIKey of 2,3,4,5,6-pentafluorobenzaldehyde;2,3,5,6-tetrafluoro-4-(2,2,2-trifluoroethoxy)benzaldehyde;2,2,2-trifluoroethanol?
The InChIKey is SOQQATIRVXFDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3F7O2.C7HF5O.C2H3F3O/c10-4-3(1-17)5(11)7(13)8(6(4)12)18-2-9(14,15)16;8-3-2(1-13)4(9)6(11)7(12)5(3)10;3-2(4,5)1-6/h1H,2H2;1H;6H,1H2.
What are the key properties of 2,3,4,5,6-pentafluorobenzaldehyde;2,3,5,6-tetrafluoro-4-(2,2,2-trifluoroethoxy)benzaldehyde;2,2,2-trifluoroethanol?
2,3,4,5,6-pentafluorobenzaldehyde;2,3,5,6-tetrafluoro-4-(2,2,2-trifluoroethoxy)benzaldehyde;2,2,2-trifluoroethanol has a molecular weight of 572.22 g/mol, XLogP of 5.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentafluorobenzaldehyde;2,3,5,6-tetrafluoro-4-(2,2,2-trifluoroethoxy)benzaldehyde;2,2,2-trifluoroethanol is sourced from PubChem (CID 160894197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).