3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)benzaldehyde

C16H9BrClF3O — CID 162497162

IUPAC3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)benzaldehyde
SMILESO=Cc1ccc(C(F)(F)F)c(/C=C/c2cccc(Br)c2Cl)c1
InChIInChI=1S/C16H9BrClF3O/c17-14-3-1-2-11(15(14)18)5-6-12-8-10(9-22)4-7-13(12)16(19,20)21/h1-9H/b6-5+
InChIKeyFMFYSKJOUSRYET-AATRIKPKSA-N
MW389.60 g/mol
LogP6.10
Rot. Bonds3

About 3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)benzaldehyde

3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)benzaldehyde (PubChem CID 162497162) has the molecular formula C16H9BrClF3O and a molecular weight of 389.60 g/mol. Its IUPAC name is 3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)benzaldehyde
PubChem CID162497162
Molecular FormulaC16H9BrClF3O
Molecular Weight389.60 g/mol
Exact Mass387.95
IUPAC Name3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)benzaldehyde
SMILESO=Cc1ccc(C(F)(F)F)c(/C=C/c2cccc(Br)c2Cl)c1
InChIInChI=1S/C16H9BrClF3O/c17-14-3-1-2-11(15(14)18)5-6-12-8-10(9-22)4-7-13(12)16(19,20)21/h1-9H/b6-5+
InChIKeyFMFYSKJOUSRYET-AATRIKPKSA-N
XLogP6.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.60
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)benzaldehyde?
The IUPAC name of 3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)benzaldehyde (CID 162497162) is 3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)benzaldehyde is O=Cc1ccc(C(F)(F)F)c(/C=C/c2cccc(Br)c2Cl)c1.
What is the InChIKey of 3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)benzaldehyde?
The InChIKey is FMFYSKJOUSRYET-AATRIKPKSA-N. The full InChI is InChI=1S/C16H9BrClF3O/c17-14-3-1-2-11(15(14)18)5-6-12-8-10(9-22)4-7-13(12)16(19,20)21/h1-9H/b6-5+.
What are the key properties of 3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)benzaldehyde?
3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)benzaldehyde has a molecular weight of 389.60 g/mol, XLogP of 6.10, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 162497162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).