4-(trifluoromethyl)phthalaldehyde

C9H5F3O2 — CID 23496648

IUPAC4-(trifluoromethyl)phthalaldehyde
SMILESO=Cc1ccc(C(F)(F)F)cc1C=O
InChIInChI=1S/C9H5F3O2/c10-9(11,12)8-2-1-6(4-13)7(3-8)5-14/h1-5H
InChIKeyXLQGGNAEYVIGQK-UHFFFAOYSA-N
MW202.13 g/mol
LogP2.33
Rot. Bonds2

About 4-(trifluoromethyl)phthalaldehyde

4-(trifluoromethyl)phthalaldehyde (PubChem CID 23496648) has the molecular formula C9H5F3O2 and a molecular weight of 202.13 g/mol. Its IUPAC name is 4-(trifluoromethyl)phthalaldehyde.

Molecular Properties

Compound Name4-(trifluoromethyl)phthalaldehyde
PubChem CID23496648
Molecular FormulaC9H5F3O2
Molecular Weight202.13 g/mol
Exact Mass202.02
IUPAC Name4-(trifluoromethyl)phthalaldehyde
SMILESO=Cc1ccc(C(F)(F)F)cc1C=O
InChIInChI=1S/C9H5F3O2/c10-9(11,12)8-2-1-6(4-13)7(3-8)5-14/h1-5H
InChIKeyXLQGGNAEYVIGQK-UHFFFAOYSA-N
XLogP2.33
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.13
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(trifluoromethyl)-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzaldehyde
CID 122475774
2-methyl-4-(trifluoromethyl)benzaldehyde
CID 23340632
[2-formyl-4-(trifluoromethyl)phenyl]oxidanium
CID 147170716
2-iodo-5-(trifluoromethyl)benzaldehyde
CID 71650906
2-(3-sulfanylprop-1-enyl)-4-(trifluoromethyl)benzaldehyde
CID 169455997
[2-formyl-4-(trifluoromethyl)phenyl]boronic acid
CID 53216333
2-propan-2-yloxy-5-(trifluoromethyl)benzaldehyde
CID 157049199
2-(2,4-dimethylphenyl)-5-(trifluoromethyl)benzaldehyde
CID 172649093
2-(3-methylphenyl)-5-(trifluoromethyl)benzaldehyde
CID 172649099
5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]benzaldehyde
CID 169095272
2-thiomorpholin-4-yl-4-(trifluoromethyl)benzaldehyde
CID 129183063
3,6-bis(trifluoromethyl)-9H-carbazole-1-carbaldehyde
CID 177468956

Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethyl)phthalaldehyde?
The IUPAC name of 4-(trifluoromethyl)phthalaldehyde (CID 23496648) is 4-(trifluoromethyl)phthalaldehyde.
What is the SMILES notation for 4-(trifluoromethyl)phthalaldehyde?
The canonical SMILES for 4-(trifluoromethyl)phthalaldehyde is O=Cc1ccc(C(F)(F)F)cc1C=O.
What is the InChIKey of 4-(trifluoromethyl)phthalaldehyde?
The InChIKey is XLQGGNAEYVIGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3O2/c10-9(11,12)8-2-1-6(4-13)7(3-8)5-14/h1-5H.
What are the key properties of 4-(trifluoromethyl)phthalaldehyde?
4-(trifluoromethyl)phthalaldehyde has a molecular weight of 202.13 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethyl)phthalaldehyde is sourced from PubChem (CID 23496648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).