3,4,6-trifluoro-5-[2-(2,3,6-trifluoro-4,5-diformylphenyl)propan-2-yl]phthalaldehyde

C19H10F6O4 — CID 151521868

IUPAC3,4,6-trifluoro-5-[2-(2,3,6-trifluoro-4,5-diformylphenyl)propan-2-yl]phthalaldehyde
SMILESCC(C)(c1c(F)c(F)c(C=O)c(C=O)c1F)c1c(F)c(F)c(C=O)c(C=O)c1F
InChIInChI=1S/C19H10F6O4/c1-19(2,11-13(20)7(3-26)9(5-28)15(22)17(11)24)12-14(21)8(4-27)10(6-29)16(23)18(12)25/h3-6H,1-2H3
InChIKeyPUQMYDACNJDANS-UHFFFAOYSA-N
MW416.27 g/mol
LogP4.10
Rot. Bonds6

About 3,4,6-trifluoro-5-[2-(2,3,6-trifluoro-4,5-diformylphenyl)propan-2-yl]phthalaldehyde

3,4,6-trifluoro-5-[2-(2,3,6-trifluoro-4,5-diformylphenyl)propan-2-yl]phthalaldehyde (PubChem CID 151521868) has the molecular formula C19H10F6O4 and a molecular weight of 416.27 g/mol. Its IUPAC name is 3,4,6-trifluoro-5-[2-(2,3,6-trifluoro-4,5-diformylphenyl)propan-2-yl]phthalaldehyde.

Molecular Properties

Compound Name3,4,6-trifluoro-5-[2-(2,3,6-trifluoro-4,5-diformylphenyl)propan-2-yl]phthalaldehyde
PubChem CID151521868
Molecular FormulaC19H10F6O4
Molecular Weight416.27 g/mol
Exact Mass416.05
IUPAC Name3,4,6-trifluoro-5-[2-(2,3,6-trifluoro-4,5-diformylphenyl)propan-2-yl]phthalaldehyde
SMILESCC(C)(c1c(F)c(F)c(C=O)c(C=O)c1F)c1c(F)c(F)c(C=O)c(C=O)c1F
InChIInChI=1S/C19H10F6O4/c1-19(2,11-13(20)7(3-26)9(5-28)15(22)17(11)24)12-14(21)8(4-27)10(6-29)16(23)18(12)25/h3-6H,1-2H3
InChIKeyPUQMYDACNJDANS-UHFFFAOYSA-N
XLogP4.10
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.27
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4,6-trifluoro-5-[2-(2,3,6-trifluoro-4,5-diformylphenyl)propan-2-yl]phthalaldehyde?
The IUPAC name of 3,4,6-trifluoro-5-[2-(2,3,6-trifluoro-4,5-diformylphenyl)propan-2-yl]phthalaldehyde (CID 151521868) is 3,4,6-trifluoro-5-[2-(2,3,6-trifluoro-4,5-diformylphenyl)propan-2-yl]phthalaldehyde.
What is the SMILES notation for 3,4,6-trifluoro-5-[2-(2,3,6-trifluoro-4,5-diformylphenyl)propan-2-yl]phthalaldehyde?
The canonical SMILES for 3,4,6-trifluoro-5-[2-(2,3,6-trifluoro-4,5-diformylphenyl)propan-2-yl]phthalaldehyde is CC(C)(c1c(F)c(F)c(C=O)c(C=O)c1F)c1c(F)c(F)c(C=O)c(C=O)c1F.
What is the InChIKey of 3,4,6-trifluoro-5-[2-(2,3,6-trifluoro-4,5-diformylphenyl)propan-2-yl]phthalaldehyde?
The InChIKey is PUQMYDACNJDANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10F6O4/c1-19(2,11-13(20)7(3-26)9(5-28)15(22)17(11)24)12-14(21)8(4-27)10(6-29)16(23)18(12)25/h3-6H,1-2H3.
What are the key properties of 3,4,6-trifluoro-5-[2-(2,3,6-trifluoro-4,5-diformylphenyl)propan-2-yl]phthalaldehyde?
3,4,6-trifluoro-5-[2-(2,3,6-trifluoro-4,5-diformylphenyl)propan-2-yl]phthalaldehyde has a molecular weight of 416.27 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6-trifluoro-5-[2-(2,3,6-trifluoro-4,5-diformylphenyl)propan-2-yl]phthalaldehyde is sourced from PubChem (CID 151521868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).