(E)-3-(2-chloro-4-fluorophenyl)prop-2-enal

C9H6ClFO — CID 15466371

IUPAC(E)-3-(2-chloro-4-fluorophenyl)prop-2-enal
SMILESO=C/C=C/c1ccc(F)cc1Cl
InChIInChI=1S/C9H6ClFO/c10-9-6-8(11)4-3-7(9)2-1-5-12/h1-6H/b2-1+
InChIKeyQFOGQBURVXYBSQ-OWOJBTEDSA-N
MW184.60 g/mol
LogP2.69
Rot. Bonds2

About (E)-3-(2-chloro-4-fluorophenyl)prop-2-enal

(E)-3-(2-chloro-4-fluorophenyl)prop-2-enal (PubChem CID 15466371) has the molecular formula C9H6ClFO and a molecular weight of 184.60 g/mol. Its IUPAC name is (E)-3-(2-chloro-4-fluorophenyl)prop-2-enal.

Molecular Properties

Compound Name(E)-3-(2-chloro-4-fluorophenyl)prop-2-enal
PubChem CID15466371
Molecular FormulaC9H6ClFO
Molecular Weight184.60 g/mol
Exact Mass184.01
IUPAC Name(E)-3-(2-chloro-4-fluorophenyl)prop-2-enal
SMILESO=C/C=C/c1ccc(F)cc1Cl
InChIInChI=1S/C9H6ClFO/c10-9-6-8(11)4-3-7(9)2-1-5-12/h1-6H/b2-1+
InChIKeyQFOGQBURVXYBSQ-OWOJBTEDSA-N
XLogP2.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.60
LogP ≤ 52.69
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-chloro-4-fluorophenyl)prop-2-enal?
The IUPAC name of (E)-3-(2-chloro-4-fluorophenyl)prop-2-enal (CID 15466371) is (E)-3-(2-chloro-4-fluorophenyl)prop-2-enal.
What is the SMILES notation for (E)-3-(2-chloro-4-fluorophenyl)prop-2-enal?
The canonical SMILES for (E)-3-(2-chloro-4-fluorophenyl)prop-2-enal is O=C/C=C/c1ccc(F)cc1Cl.
What is the InChIKey of (E)-3-(2-chloro-4-fluorophenyl)prop-2-enal?
The InChIKey is QFOGQBURVXYBSQ-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H6ClFO/c10-9-6-8(11)4-3-7(9)2-1-5-12/h1-6H/b2-1+.
What are the key properties of (E)-3-(2-chloro-4-fluorophenyl)prop-2-enal?
(E)-3-(2-chloro-4-fluorophenyl)prop-2-enal has a molecular weight of 184.60 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-4-fluorophenyl)prop-2-enal is sourced from PubChem (CID 15466371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).