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

C12H11BrF3NO — CID 42997959

IUPACN-[4-bromo-3-(trifluoromethyl)phenyl]-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)Nc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C12H11BrF3NO/c1-7(2)5-11(18)17-8-3-4-10(13)9(6-8)12(14,15)16/h3-6H,1-2H3,(H,17,18)
InChIKeyBNTFUFKLHKDXKH-UHFFFAOYSA-N
MW322.12 g/mol
LogP4.37
Rot. Bonds2

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

N-[4-bromo-3-(trifluoromethyl)phenyl]-3-methylbut-2-enamide (PubChem CID 42997959) has the molecular formula C12H11BrF3NO and a molecular weight of 322.12 g/mol. Its IUPAC name is N-[4-bromo-3-(trifluoromethyl)phenyl]-3-methylbut-2-enamide.

Molecular Properties

Compound NameN-[4-bromo-3-(trifluoromethyl)phenyl]-3-methylbut-2-enamide
PubChem CID42997959
Molecular FormulaC12H11BrF3NO
Molecular Weight322.12 g/mol
Exact Mass321.00
IUPAC NameN-[4-bromo-3-(trifluoromethyl)phenyl]-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)Nc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C12H11BrF3NO/c1-7(2)5-11(18)17-8-3-4-10(13)9(6-8)12(14,15)16/h3-6H,1-2H3,(H,17,18)
InChIKeyBNTFUFKLHKDXKH-UHFFFAOYSA-N
XLogP4.37
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.12
LogP ≤ 54.37
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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Related Compounds

N-[4-bromo-3-(trifluoromethyl)phenyl]prop-2-enamide
CID 13411359
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylbut-2-enamide
CID 169069663
4-acetamido-N-[4-bromo-3-(trifluoromethyl)phenyl]benzamide
CID 2579701
methyl 2-[4-bromo-3-(trifluoromethyl)anilino]-2-oxoacetate
CID 112617350
2-amino-N-[4-bromo-3-(trifluoromethyl)phenyl]-2-ethylbutanamide
CID 79809856
cis-(1S,2R)-N-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylcyclopropane-1-carboxamide
CID 8919754
N-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylsulfanylpropanamide
CID 43077513
5-[4-bromo-3-(trifluoromethyl)anilino]-5-oxopentanoic acid
CID 60699581
N-[4-bromo-3-(trifluoromethyl)phenyl]-2,4,6-trimethylbenzamide
CID 2421792
N-[4-bromo-3-(trifluoromethyl)phenyl]-4-fluorobenzamide
CID 1095073
1-[4-bromo-3-(trifluoromethyl)phenyl]-3-cyclopropylurea
CID 115575186
N-[2-[4-bromo-3-(trifluoromethyl)anilino]ethyl]acetamide
CID 103604165

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-3-(trifluoromethyl)phenyl]-3-methylbut-2-enamide?
The IUPAC name of N-[4-bromo-3-(trifluoromethyl)phenyl]-3-methylbut-2-enamide (CID 42997959) is N-[4-bromo-3-(trifluoromethyl)phenyl]-3-methylbut-2-enamide.
What is the SMILES notation for N-[4-bromo-3-(trifluoromethyl)phenyl]-3-methylbut-2-enamide?
The canonical SMILES for N-[4-bromo-3-(trifluoromethyl)phenyl]-3-methylbut-2-enamide is CC(C)=CC(=O)Nc1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-bromo-3-(trifluoromethyl)phenyl]-3-methylbut-2-enamide?
The InChIKey is BNTFUFKLHKDXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF3NO/c1-7(2)5-11(18)17-8-3-4-10(13)9(6-8)12(14,15)16/h3-6H,1-2H3,(H,17,18).
What are the key properties of N-[4-bromo-3-(trifluoromethyl)phenyl]-3-methylbut-2-enamide?
N-[4-bromo-3-(trifluoromethyl)phenyl]-3-methylbut-2-enamide has a molecular weight of 322.12 g/mol, XLogP of 4.37, 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]-3-methylbut-2-enamide is sourced from PubChem (CID 42997959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).