(E)-3-[2-(3,4-dichlorophenyl)cyclopropyl]-2-fluoroprop-2-enal

C12H9Cl2FO — CID 19769973

IUPAC(E)-3-[2-(3,4-dichlorophenyl)cyclopropyl]-2-fluoroprop-2-enal
SMILESO=C/C(F)=C\C1CC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H9Cl2FO/c13-11-2-1-7(5-12(11)14)10-4-8(10)3-9(15)6-16/h1-3,5-6,8,10H,4H2/b9-3+
InChIKeyCIXKSJPRGIZKSX-YCRREMRBSA-N
MW259.11 g/mol
LogP4.15
Rot. Bonds3

About (E)-3-[2-(3,4-dichlorophenyl)cyclopropyl]-2-fluoroprop-2-enal

(E)-3-[2-(3,4-dichlorophenyl)cyclopropyl]-2-fluoroprop-2-enal (PubChem CID 19769973) has the molecular formula C12H9Cl2FO and a molecular weight of 259.11 g/mol. Its IUPAC name is (E)-3-[2-(3,4-dichlorophenyl)cyclopropyl]-2-fluoroprop-2-enal.

Molecular Properties

Compound Name(E)-3-[2-(3,4-dichlorophenyl)cyclopropyl]-2-fluoroprop-2-enal
PubChem CID19769973
Molecular FormulaC12H9Cl2FO
Molecular Weight259.11 g/mol
Exact Mass258.00
IUPAC Name(E)-3-[2-(3,4-dichlorophenyl)cyclopropyl]-2-fluoroprop-2-enal
SMILESO=C/C(F)=C\C1CC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H9Cl2FO/c13-11-2-1-7(5-12(11)14)10-4-8(10)3-9(15)6-16/h1-3,5-6,8,10H,4H2/b9-3+
InChIKeyCIXKSJPRGIZKSX-YCRREMRBSA-N
XLogP4.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.11
LogP ≤ 54.15
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-(3,4-dichlorophenyl)cyclopropyl]-2-fluoroprop-2-enal?
The IUPAC name of (E)-3-[2-(3,4-dichlorophenyl)cyclopropyl]-2-fluoroprop-2-enal (CID 19769973) is (E)-3-[2-(3,4-dichlorophenyl)cyclopropyl]-2-fluoroprop-2-enal.
What is the SMILES notation for (E)-3-[2-(3,4-dichlorophenyl)cyclopropyl]-2-fluoroprop-2-enal?
The canonical SMILES for (E)-3-[2-(3,4-dichlorophenyl)cyclopropyl]-2-fluoroprop-2-enal is O=C/C(F)=C\C1CC1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (E)-3-[2-(3,4-dichlorophenyl)cyclopropyl]-2-fluoroprop-2-enal?
The InChIKey is CIXKSJPRGIZKSX-YCRREMRBSA-N. The full InChI is InChI=1S/C12H9Cl2FO/c13-11-2-1-7(5-12(11)14)10-4-8(10)3-9(15)6-16/h1-3,5-6,8,10H,4H2/b9-3+.
What are the key properties of (E)-3-[2-(3,4-dichlorophenyl)cyclopropyl]-2-fluoroprop-2-enal?
(E)-3-[2-(3,4-dichlorophenyl)cyclopropyl]-2-fluoroprop-2-enal has a molecular weight of 259.11 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(3,4-dichlorophenyl)cyclopropyl]-2-fluoroprop-2-enal is sourced from PubChem (CID 19769973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).