(E)-3-(3-chlorophenyl)-N-(2-fluoroethyl)but-2-enamide

C12H13ClFNO — CID 139651092

IUPAC(E)-3-(3-chlorophenyl)-N-(2-fluoroethyl)but-2-enamide
SMILESC/C(=C\C(=O)NCCF)c1cccc(Cl)c1
InChIInChI=1S/C12H13ClFNO/c1-9(7-12(16)15-6-5-14)10-3-2-4-11(13)8-10/h2-4,7-8H,5-6H2,1H3,(H,15,16)/b9-7+
InChIKeyIYTMLRMJRJAAEI-VQHVLOKHSA-N
MW241.69 g/mol
LogP2.83
Rot. Bonds4

About (E)-3-(3-chlorophenyl)-N-(2-fluoroethyl)but-2-enamide

(E)-3-(3-chlorophenyl)-N-(2-fluoroethyl)but-2-enamide (PubChem CID 139651092) has the molecular formula C12H13ClFNO and a molecular weight of 241.69 g/mol. Its IUPAC name is (E)-3-(3-chlorophenyl)-N-(2-fluoroethyl)but-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chlorophenyl)-N-(2-fluoroethyl)but-2-enamide
PubChem CID139651092
Molecular FormulaC12H13ClFNO
Molecular Weight241.69 g/mol
Exact Mass241.07
IUPAC Name(E)-3-(3-chlorophenyl)-N-(2-fluoroethyl)but-2-enamide
SMILESC/C(=C\C(=O)NCCF)c1cccc(Cl)c1
InChIInChI=1S/C12H13ClFNO/c1-9(7-12(16)15-6-5-14)10-3-2-4-11(13)8-10/h2-4,7-8H,5-6H2,1H3,(H,15,16)/b9-7+
InChIKeyIYTMLRMJRJAAEI-VQHVLOKHSA-N
XLogP2.83
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.69
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chlorophenyl)-N-(2-fluoroethyl)but-2-enamide?
The IUPAC name of (E)-3-(3-chlorophenyl)-N-(2-fluoroethyl)but-2-enamide (CID 139651092) is (E)-3-(3-chlorophenyl)-N-(2-fluoroethyl)but-2-enamide.
What is the SMILES notation for (E)-3-(3-chlorophenyl)-N-(2-fluoroethyl)but-2-enamide?
The canonical SMILES for (E)-3-(3-chlorophenyl)-N-(2-fluoroethyl)but-2-enamide is C/C(=C\C(=O)NCCF)c1cccc(Cl)c1.
What is the InChIKey of (E)-3-(3-chlorophenyl)-N-(2-fluoroethyl)but-2-enamide?
The InChIKey is IYTMLRMJRJAAEI-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H13ClFNO/c1-9(7-12(16)15-6-5-14)10-3-2-4-11(13)8-10/h2-4,7-8H,5-6H2,1H3,(H,15,16)/b9-7+.
What are the key properties of (E)-3-(3-chlorophenyl)-N-(2-fluoroethyl)but-2-enamide?
(E)-3-(3-chlorophenyl)-N-(2-fluoroethyl)but-2-enamide has a molecular weight of 241.69 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chlorophenyl)-N-(2-fluoroethyl)but-2-enamide is sourced from PubChem (CID 139651092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).