4-(2-propan-2-ylphenyl)-3-(trifluoromethyl)benzaldehyde

C17H15F3O — CID 175663857

IUPAC4-(2-propan-2-ylphenyl)-3-(trifluoromethyl)benzaldehyde
SMILESCC(C)c1ccccc1-c1ccc(C=O)cc1C(F)(F)F
InChIInChI=1S/C17H15F3O/c1-11(2)13-5-3-4-6-14(13)15-8-7-12(10-21)9-16(15)17(18,19)20/h3-11H,1-2H3
InChIKeyNIQSIUNMNVBYLG-UHFFFAOYSA-N
MW292.30 g/mol
LogP5.31
Rot. Bonds3

About 4-(2-propan-2-ylphenyl)-3-(trifluoromethyl)benzaldehyde

4-(2-propan-2-ylphenyl)-3-(trifluoromethyl)benzaldehyde (PubChem CID 175663857) has the molecular formula C17H15F3O and a molecular weight of 292.30 g/mol. Its IUPAC name is 4-(2-propan-2-ylphenyl)-3-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name4-(2-propan-2-ylphenyl)-3-(trifluoromethyl)benzaldehyde
PubChem CID175663857
Molecular FormulaC17H15F3O
Molecular Weight292.30 g/mol
Exact Mass292.11
IUPAC Name4-(2-propan-2-ylphenyl)-3-(trifluoromethyl)benzaldehyde
SMILESCC(C)c1ccccc1-c1ccc(C=O)cc1C(F)(F)F
InChIInChI=1S/C17H15F3O/c1-11(2)13-5-3-4-6-14(13)15-8-7-12(10-21)9-16(15)17(18,19)20/h3-11H,1-2H3
InChIKeyNIQSIUNMNVBYLG-UHFFFAOYSA-N
XLogP5.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.30
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-propan-2-ylphenyl)-3-(trifluoromethyl)benzaldehyde?
The IUPAC name of 4-(2-propan-2-ylphenyl)-3-(trifluoromethyl)benzaldehyde (CID 175663857) is 4-(2-propan-2-ylphenyl)-3-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 4-(2-propan-2-ylphenyl)-3-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 4-(2-propan-2-ylphenyl)-3-(trifluoromethyl)benzaldehyde is CC(C)c1ccccc1-c1ccc(C=O)cc1C(F)(F)F.
What is the InChIKey of 4-(2-propan-2-ylphenyl)-3-(trifluoromethyl)benzaldehyde?
The InChIKey is NIQSIUNMNVBYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3O/c1-11(2)13-5-3-4-6-14(13)15-8-7-12(10-21)9-16(15)17(18,19)20/h3-11H,1-2H3.
What are the key properties of 4-(2-propan-2-ylphenyl)-3-(trifluoromethyl)benzaldehyde?
4-(2-propan-2-ylphenyl)-3-(trifluoromethyl)benzaldehyde has a molecular weight of 292.30 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-propan-2-ylphenyl)-3-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 175663857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).