N-tert-butyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C14H16F3NO — CID 4875909

IUPACN-tert-butyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCC(C)(C)NC(=O)C=Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H16F3NO/c1-13(2,3)18-12(19)9-6-10-4-7-11(8-5-10)14(15,16)17/h4-9H,1-3H3,(H,18,19)
InChIKeyJLSQNEPHIUWDMB-UHFFFAOYSA-N
MW271.28 g/mol
LogP3.63
Rot. Bonds2

About N-tert-butyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

N-tert-butyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 4875909) has the molecular formula C14H16F3NO and a molecular weight of 271.28 g/mol. Its IUPAC name is N-tert-butyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-tert-butyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID4875909
Molecular FormulaC14H16F3NO
Molecular Weight271.28 g/mol
Exact Mass271.12
IUPAC NameN-tert-butyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCC(C)(C)NC(=O)C=Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H16F3NO/c1-13(2,3)18-12(19)9-6-10-4-7-11(8-5-10)14(15,16)17/h4-9H,1-3H3,(H,18,19)
InChIKeyJLSQNEPHIUWDMB-UHFFFAOYSA-N
XLogP3.63
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 53.63
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-[4-(trifluoromethyl)phenyl]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-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of N-tert-butyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 4875909) is N-tert-butyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for N-tert-butyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for N-tert-butyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is CC(C)(C)NC(=O)C=Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-tert-butyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is JLSQNEPHIUWDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO/c1-13(2,3)18-12(19)9-6-10-4-7-11(8-5-10)14(15,16)17/h4-9H,1-3H3,(H,18,19).
What are the key properties of N-tert-butyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
N-tert-butyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 271.28 g/mol, XLogP of 3.63, 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-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 4875909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).