(E)-3-(3-chlorophenyl)-N-(2,2,2-trifluoroethyl)but-2-enamide

C12H11ClF3NO — CID 67893784

IUPAC(E)-3-(3-chlorophenyl)-N-(2,2,2-trifluoroethyl)but-2-enamide
SMILESC/C(=C\C(=O)NCC(F)(F)F)c1cccc(Cl)c1
InChIInChI=1S/C12H11ClF3NO/c1-8(9-3-2-4-10(13)6-9)5-11(18)17-7-12(14,15)16/h2-6H,7H2,1H3,(H,17,18)/b8-5+
InChIKeyWYCIXSDPVLLOEB-VMPITWQZSA-N
MW277.67 g/mol
LogP3.42
Rot. Bonds3

About (E)-3-(3-chlorophenyl)-N-(2,2,2-trifluoroethyl)but-2-enamide

(E)-3-(3-chlorophenyl)-N-(2,2,2-trifluoroethyl)but-2-enamide (PubChem CID 67893784) has the molecular formula C12H11ClF3NO and a molecular weight of 277.67 g/mol. Its IUPAC name is (E)-3-(3-chlorophenyl)-N-(2,2,2-trifluoroethyl)but-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chlorophenyl)-N-(2,2,2-trifluoroethyl)but-2-enamide
PubChem CID67893784
Molecular FormulaC12H11ClF3NO
Molecular Weight277.67 g/mol
Exact Mass277.05
IUPAC Name(E)-3-(3-chlorophenyl)-N-(2,2,2-trifluoroethyl)but-2-enamide
SMILESC/C(=C\C(=O)NCC(F)(F)F)c1cccc(Cl)c1
InChIInChI=1S/C12H11ClF3NO/c1-8(9-3-2-4-10(13)6-9)5-11(18)17-7-12(14,15)16/h2-6H,7H2,1H3,(H,17,18)/b8-5+
InChIKeyWYCIXSDPVLLOEB-VMPITWQZSA-N
XLogP3.42
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.67
LogP ≤ 53.42
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-(2,2,2-trifluoroethyl)but-2-enamide?
The IUPAC name of (E)-3-(3-chlorophenyl)-N-(2,2,2-trifluoroethyl)but-2-enamide (CID 67893784) is (E)-3-(3-chlorophenyl)-N-(2,2,2-trifluoroethyl)but-2-enamide.
What is the SMILES notation for (E)-3-(3-chlorophenyl)-N-(2,2,2-trifluoroethyl)but-2-enamide?
The canonical SMILES for (E)-3-(3-chlorophenyl)-N-(2,2,2-trifluoroethyl)but-2-enamide is C/C(=C\C(=O)NCC(F)(F)F)c1cccc(Cl)c1.
What is the InChIKey of (E)-3-(3-chlorophenyl)-N-(2,2,2-trifluoroethyl)but-2-enamide?
The InChIKey is WYCIXSDPVLLOEB-VMPITWQZSA-N. The full InChI is InChI=1S/C12H11ClF3NO/c1-8(9-3-2-4-10(13)6-9)5-11(18)17-7-12(14,15)16/h2-6H,7H2,1H3,(H,17,18)/b8-5+.
What are the key properties of (E)-3-(3-chlorophenyl)-N-(2,2,2-trifluoroethyl)but-2-enamide?
(E)-3-(3-chlorophenyl)-N-(2,2,2-trifluoroethyl)but-2-enamide has a molecular weight of 277.67 g/mol, XLogP of 3.42, 3 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-(2,2,2-trifluoroethyl)but-2-enamide is sourced from PubChem (CID 67893784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).