N-tert-butyl-3-(3-fluorophenyl)prop-2-enamide

C13H16FNO — CID 73010792

IUPACN-tert-butyl-3-(3-fluorophenyl)prop-2-enamide
SMILESCC(C)(C)NC(=O)C=Cc1cccc(F)c1
InChIInChI=1S/C13H16FNO/c1-13(2,3)15-12(16)8-7-10-5-4-6-11(14)9-10/h4-9H,1-3H3,(H,15,16)
InChIKeyVEGJUFZKWSFDIH-UHFFFAOYSA-N
MW221.28 g/mol
LogP2.75
Rot. Bonds2

About N-tert-butyl-3-(3-fluorophenyl)prop-2-enamide

N-tert-butyl-3-(3-fluorophenyl)prop-2-enamide (PubChem CID 73010792) has the molecular formula C13H16FNO and a molecular weight of 221.28 g/mol. Its IUPAC name is N-tert-butyl-3-(3-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-tert-butyl-3-(3-fluorophenyl)prop-2-enamide
PubChem CID73010792
Molecular FormulaC13H16FNO
Molecular Weight221.28 g/mol
Exact Mass221.12
IUPAC NameN-tert-butyl-3-(3-fluorophenyl)prop-2-enamide
SMILESCC(C)(C)NC(=O)C=Cc1cccc(F)c1
InChIInChI=1S/C13H16FNO/c1-13(2,3)15-12(16)8-7-10-5-4-6-11(14)9-10/h4-9H,1-3H3,(H,15,16)
InChIKeyVEGJUFZKWSFDIH-UHFFFAOYSA-N
XLogP2.75
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-tert-butyl-3-(3-fluorophenyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-(3-fluorophenyl)prop-2-enamide?
The IUPAC name of N-tert-butyl-3-(3-fluorophenyl)prop-2-enamide (CID 73010792) is N-tert-butyl-3-(3-fluorophenyl)prop-2-enamide.
What is the SMILES notation for N-tert-butyl-3-(3-fluorophenyl)prop-2-enamide?
The canonical SMILES for N-tert-butyl-3-(3-fluorophenyl)prop-2-enamide is CC(C)(C)NC(=O)C=Cc1cccc(F)c1.
What is the InChIKey of N-tert-butyl-3-(3-fluorophenyl)prop-2-enamide?
The InChIKey is VEGJUFZKWSFDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO/c1-13(2,3)15-12(16)8-7-10-5-4-6-11(14)9-10/h4-9H,1-3H3,(H,15,16).
What are the key properties of N-tert-butyl-3-(3-fluorophenyl)prop-2-enamide?
N-tert-butyl-3-(3-fluorophenyl)prop-2-enamide has a molecular weight of 221.28 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-(3-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 73010792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).