2-chloro-3,5,6-trifluoroterephthalaldehyde

C8H2ClF3O2 — CID 87294462

IUPAC2-chloro-3,5,6-trifluoroterephthalaldehyde
SMILESO=Cc1c(F)c(F)c(C=O)c(Cl)c1F
InChIInChI=1S/C8H2ClF3O2/c9-5-3(1-13)7(11)8(12)4(2-14)6(5)10/h1-2H
InChIKeyGIVUXWPKLOUWLT-UHFFFAOYSA-N
MW222.55 g/mol
LogP2.38
Rot. Bonds2

About 2-chloro-3,5,6-trifluoroterephthalaldehyde

2-chloro-3,5,6-trifluoroterephthalaldehyde (PubChem CID 87294462) has the molecular formula C8H2ClF3O2 and a molecular weight of 222.55 g/mol. Its IUPAC name is 2-chloro-3,5,6-trifluoroterephthalaldehyde.

Molecular Properties

Compound Name2-chloro-3,5,6-trifluoroterephthalaldehyde
PubChem CID87294462
Molecular FormulaC8H2ClF3O2
Molecular Weight222.55 g/mol
Exact Mass221.97
IUPAC Name2-chloro-3,5,6-trifluoroterephthalaldehyde
SMILESO=Cc1c(F)c(F)c(C=O)c(Cl)c1F
InChIInChI=1S/C8H2ClF3O2/c9-5-3(1-13)7(11)8(12)4(2-14)6(5)10/h1-2H
InChIKeyGIVUXWPKLOUWLT-UHFFFAOYSA-N
XLogP2.38
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.55
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-chloro-3,5,6-trifluoroterephthalaldehyde?
The IUPAC name of 2-chloro-3,5,6-trifluoroterephthalaldehyde (CID 87294462) is 2-chloro-3,5,6-trifluoroterephthalaldehyde.
What is the SMILES notation for 2-chloro-3,5,6-trifluoroterephthalaldehyde?
The canonical SMILES for 2-chloro-3,5,6-trifluoroterephthalaldehyde is O=Cc1c(F)c(F)c(C=O)c(Cl)c1F.
What is the InChIKey of 2-chloro-3,5,6-trifluoroterephthalaldehyde?
The InChIKey is GIVUXWPKLOUWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2ClF3O2/c9-5-3(1-13)7(11)8(12)4(2-14)6(5)10/h1-2H.
What are the key properties of 2-chloro-3,5,6-trifluoroterephthalaldehyde?
2-chloro-3,5,6-trifluoroterephthalaldehyde has a molecular weight of 222.55 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3,5,6-trifluoroterephthalaldehyde is sourced from PubChem (CID 87294462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).