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

C17H15F3O2 — CID 175665723

IUPAC4-(3-propan-2-ylphenyl)-2-(trifluoromethoxy)benzaldehyde
SMILESCC(C)c1cccc(-c2ccc(C=O)c(OC(F)(F)F)c2)c1
InChIInChI=1S/C17H15F3O2/c1-11(2)12-4-3-5-13(8-12)14-6-7-15(10-21)16(9-14)22-17(18,19)20/h3-11H,1-2H3
InChIKeyVYLGCLXGAYTFNA-UHFFFAOYSA-N
MW308.30 g/mol
LogP5.19
Rot. Bonds4

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

4-(3-propan-2-ylphenyl)-2-(trifluoromethoxy)benzaldehyde (PubChem CID 175665723) has the molecular formula C17H15F3O2 and a molecular weight of 308.30 g/mol. Its IUPAC name is 4-(3-propan-2-ylphenyl)-2-(trifluoromethoxy)benzaldehyde.

Molecular Properties

Compound Name4-(3-propan-2-ylphenyl)-2-(trifluoromethoxy)benzaldehyde
PubChem CID175665723
Molecular FormulaC17H15F3O2
Molecular Weight308.30 g/mol
Exact Mass308.10
IUPAC Name4-(3-propan-2-ylphenyl)-2-(trifluoromethoxy)benzaldehyde
SMILESCC(C)c1cccc(-c2ccc(C=O)c(OC(F)(F)F)c2)c1
InChIInChI=1S/C17H15F3O2/c1-11(2)12-4-3-5-13(8-12)14-6-7-15(10-21)16(9-14)22-17(18,19)20/h3-11H,1-2H3
InChIKeyVYLGCLXGAYTFNA-UHFFFAOYSA-N
XLogP5.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.30
LogP ≤ 55.19
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 4-(3-propan-2-ylphenyl)-2-(trifluoromethoxy)benzaldehyde?
The IUPAC name of 4-(3-propan-2-ylphenyl)-2-(trifluoromethoxy)benzaldehyde (CID 175665723) is 4-(3-propan-2-ylphenyl)-2-(trifluoromethoxy)benzaldehyde.
What is the SMILES notation for 4-(3-propan-2-ylphenyl)-2-(trifluoromethoxy)benzaldehyde?
The canonical SMILES for 4-(3-propan-2-ylphenyl)-2-(trifluoromethoxy)benzaldehyde is CC(C)c1cccc(-c2ccc(C=O)c(OC(F)(F)F)c2)c1.
What is the InChIKey of 4-(3-propan-2-ylphenyl)-2-(trifluoromethoxy)benzaldehyde?
The InChIKey is VYLGCLXGAYTFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3O2/c1-11(2)12-4-3-5-13(8-12)14-6-7-15(10-21)16(9-14)22-17(18,19)20/h3-11H,1-2H3.
What are the key properties of 4-(3-propan-2-ylphenyl)-2-(trifluoromethoxy)benzaldehyde?
4-(3-propan-2-ylphenyl)-2-(trifluoromethoxy)benzaldehyde has a molecular weight of 308.30 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-propan-2-ylphenyl)-2-(trifluoromethoxy)benzaldehyde is sourced from PubChem (CID 175665723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).