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

C11H9BrF3NO — CID 16756175

IUPACN-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C11H9BrF3NO/c1-6(2)10(17)16-7-3-4-9(12)8(5-7)11(13,14)15/h3-5H,1H2,2H3,(H,16,17)
InChIKeyDDVDRQHZMSMBHN-UHFFFAOYSA-N
MW308.10 g/mol
LogP3.98
Rot. Bonds2

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

N-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylprop-2-enamide (PubChem CID 16756175) has the molecular formula C11H9BrF3NO and a molecular weight of 308.10 g/mol. Its IUPAC name is N-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylprop-2-enamide
PubChem CID16756175
Molecular FormulaC11H9BrF3NO
Molecular Weight308.10 g/mol
Exact Mass306.98
IUPAC NameN-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C11H9BrF3NO/c1-6(2)10(17)16-7-3-4-9(12)8(5-7)11(13,14)15/h3-5H,1H2,2H3,(H,16,17)
InChIKeyDDVDRQHZMSMBHN-UHFFFAOYSA-N
XLogP3.98
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.10
LogP ≤ 53.98
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 N-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylprop-2-enamide?
The IUPAC name of N-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylprop-2-enamide (CID 16756175) is N-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylprop-2-enamide?
The canonical SMILES for N-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylprop-2-enamide?
The InChIKey is DDVDRQHZMSMBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF3NO/c1-6(2)10(17)16-7-3-4-9(12)8(5-7)11(13,14)15/h3-5H,1H2,2H3,(H,16,17).
What are the key properties of N-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylprop-2-enamide?
N-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylprop-2-enamide has a molecular weight of 308.10 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 16756175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).