2-chloro-5-(trifluoromethyl)terephthalaldehyde

C9H4ClF3O2 — CID 171007094

IUPAC2-chloro-5-(trifluoromethyl)terephthalaldehyde
SMILESO=Cc1cc(C(F)(F)F)c(C=O)cc1Cl
InChIInChI=1S/C9H4ClF3O2/c10-8-2-5(3-14)7(9(11,12)13)1-6(8)4-15/h1-4H
InChIKeyDAEMYCCLOJERLS-UHFFFAOYSA-N
MW236.58 g/mol
LogP2.98
Rot. Bonds2

About 2-chloro-5-(trifluoromethyl)terephthalaldehyde

2-chloro-5-(trifluoromethyl)terephthalaldehyde (PubChem CID 171007094) has the molecular formula C9H4ClF3O2 and a molecular weight of 236.58 g/mol. Its IUPAC name is 2-chloro-5-(trifluoromethyl)terephthalaldehyde.

Molecular Properties

Compound Name2-chloro-5-(trifluoromethyl)terephthalaldehyde
PubChem CID171007094
Molecular FormulaC9H4ClF3O2
Molecular Weight236.58 g/mol
Exact Mass235.99
IUPAC Name2-chloro-5-(trifluoromethyl)terephthalaldehyde
SMILESO=Cc1cc(C(F)(F)F)c(C=O)cc1Cl
InChIInChI=1S/C9H4ClF3O2/c10-8-2-5(3-14)7(9(11,12)13)1-6(8)4-15/h1-4H
InChIKeyDAEMYCCLOJERLS-UHFFFAOYSA-N
XLogP2.98
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.58
LogP ≤ 52.98
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 2-chloro-5-(trifluoromethyl)terephthalaldehyde?
The IUPAC name of 2-chloro-5-(trifluoromethyl)terephthalaldehyde (CID 171007094) is 2-chloro-5-(trifluoromethyl)terephthalaldehyde.
What is the SMILES notation for 2-chloro-5-(trifluoromethyl)terephthalaldehyde?
The canonical SMILES for 2-chloro-5-(trifluoromethyl)terephthalaldehyde is O=Cc1cc(C(F)(F)F)c(C=O)cc1Cl.
What is the InChIKey of 2-chloro-5-(trifluoromethyl)terephthalaldehyde?
The InChIKey is DAEMYCCLOJERLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClF3O2/c10-8-2-5(3-14)7(9(11,12)13)1-6(8)4-15/h1-4H.
What are the key properties of 2-chloro-5-(trifluoromethyl)terephthalaldehyde?
2-chloro-5-(trifluoromethyl)terephthalaldehyde has a molecular weight of 236.58 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(trifluoromethyl)terephthalaldehyde is sourced from PubChem (CID 171007094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).