N-[2-bromo-4-(trifluoromethyl)phenyl]-2,2-diethylbut-3-enamide

C15H17BrF3NO — CID 11175954

IUPACN-[2-bromo-4-(trifluoromethyl)phenyl]-2,2-diethylbut-3-enamide
SMILESC=CC(CC)(CC)C(=O)Nc1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C15H17BrF3NO/c1-4-14(5-2,6-3)13(21)20-12-8-7-10(9-11(12)16)15(17,18)19/h4,7-9H,1,5-6H2,2-3H3,(H,20,21)
InChIKeyKDIPVGGACWSIPH-UHFFFAOYSA-N
MW364.21 g/mol
LogP5.40
Rot. Bonds5

About N-[2-bromo-4-(trifluoromethyl)phenyl]-2,2-diethylbut-3-enamide

N-[2-bromo-4-(trifluoromethyl)phenyl]-2,2-diethylbut-3-enamide (PubChem CID 11175954) has the molecular formula C15H17BrF3NO and a molecular weight of 364.21 g/mol. Its IUPAC name is N-[2-bromo-4-(trifluoromethyl)phenyl]-2,2-diethylbut-3-enamide.

Molecular Properties

Compound NameN-[2-bromo-4-(trifluoromethyl)phenyl]-2,2-diethylbut-3-enamide
PubChem CID11175954
Molecular FormulaC15H17BrF3NO
Molecular Weight364.21 g/mol
Exact Mass363.04
IUPAC NameN-[2-bromo-4-(trifluoromethyl)phenyl]-2,2-diethylbut-3-enamide
SMILESC=CC(CC)(CC)C(=O)Nc1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C15H17BrF3NO/c1-4-14(5-2,6-3)13(21)20-12-8-7-10(9-11(12)16)15(17,18)19/h4,7-9H,1,5-6H2,2-3H3,(H,20,21)
InChIKeyKDIPVGGACWSIPH-UHFFFAOYSA-N
XLogP5.40
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.21
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-bromo-4-(trifluoromethyl)phenyl]-2,2-diethylbut-3-enamide?
The IUPAC name of N-[2-bromo-4-(trifluoromethyl)phenyl]-2,2-diethylbut-3-enamide (CID 11175954) is N-[2-bromo-4-(trifluoromethyl)phenyl]-2,2-diethylbut-3-enamide.
What is the SMILES notation for N-[2-bromo-4-(trifluoromethyl)phenyl]-2,2-diethylbut-3-enamide?
The canonical SMILES for N-[2-bromo-4-(trifluoromethyl)phenyl]-2,2-diethylbut-3-enamide is C=CC(CC)(CC)C(=O)Nc1ccc(C(F)(F)F)cc1Br.
What is the InChIKey of N-[2-bromo-4-(trifluoromethyl)phenyl]-2,2-diethylbut-3-enamide?
The InChIKey is KDIPVGGACWSIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrF3NO/c1-4-14(5-2,6-3)13(21)20-12-8-7-10(9-11(12)16)15(17,18)19/h4,7-9H,1,5-6H2,2-3H3,(H,20,21).
What are the key properties of N-[2-bromo-4-(trifluoromethyl)phenyl]-2,2-diethylbut-3-enamide?
N-[2-bromo-4-(trifluoromethyl)phenyl]-2,2-diethylbut-3-enamide has a molecular weight of 364.21 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-bromo-4-(trifluoromethyl)phenyl]-2,2-diethylbut-3-enamide is sourced from PubChem (CID 11175954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).