(E)-3-(2-chlorophenyl)-4,4,4-trifluorobut-2-enal

C10H6ClF3O — CID 115040538

IUPAC(E)-3-(2-chlorophenyl)-4,4,4-trifluorobut-2-enal
SMILESO=C/C=C(\c1ccccc1Cl)C(F)(F)F
InChIInChI=1S/C10H6ClF3O/c11-9-4-2-1-3-7(9)8(5-6-15)10(12,13)14/h1-6H/b8-5+
InChIKeyUTCXOAJQUOBOMU-VMPITWQZSA-N
MW234.60 g/mol
LogP3.48
Rot. Bonds2

About (E)-3-(2-chlorophenyl)-4,4,4-trifluorobut-2-enal

(E)-3-(2-chlorophenyl)-4,4,4-trifluorobut-2-enal (PubChem CID 115040538) has the molecular formula C10H6ClF3O and a molecular weight of 234.60 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-4,4,4-trifluorobut-2-enal.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-4,4,4-trifluorobut-2-enal
PubChem CID115040538
Molecular FormulaC10H6ClF3O
Molecular Weight234.60 g/mol
Exact Mass234.01
IUPAC Name(E)-3-(2-chlorophenyl)-4,4,4-trifluorobut-2-enal
SMILESO=C/C=C(\c1ccccc1Cl)C(F)(F)F
InChIInChI=1S/C10H6ClF3O/c11-9-4-2-1-3-7(9)8(5-6-15)10(12,13)14/h1-6H/b8-5+
InChIKeyUTCXOAJQUOBOMU-VMPITWQZSA-N
XLogP3.48
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.60
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-4,4,4-trifluorobut-2-enal?
The IUPAC name of (E)-3-(2-chlorophenyl)-4,4,4-trifluorobut-2-enal (CID 115040538) is (E)-3-(2-chlorophenyl)-4,4,4-trifluorobut-2-enal.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-4,4,4-trifluorobut-2-enal?
The canonical SMILES for (E)-3-(2-chlorophenyl)-4,4,4-trifluorobut-2-enal is O=C/C=C(\c1ccccc1Cl)C(F)(F)F.
What is the InChIKey of (E)-3-(2-chlorophenyl)-4,4,4-trifluorobut-2-enal?
The InChIKey is UTCXOAJQUOBOMU-VMPITWQZSA-N. The full InChI is InChI=1S/C10H6ClF3O/c11-9-4-2-1-3-7(9)8(5-6-15)10(12,13)14/h1-6H/b8-5+.
What are the key properties of (E)-3-(2-chlorophenyl)-4,4,4-trifluorobut-2-enal?
(E)-3-(2-chlorophenyl)-4,4,4-trifluorobut-2-enal has a molecular weight of 234.60 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-4,4,4-trifluorobut-2-enal is sourced from PubChem (CID 115040538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).