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

C11H9BrF3NO2 — CID 175097026

IUPACN-[3-bromo-4-(trifluoromethoxy)phenyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C11H9BrF3NO2/c1-6(2)10(17)16-7-3-4-9(8(12)5-7)18-11(13,14)15/h3-5H,1H2,2H3,(H,16,17)
InChIKeyQKKXJYQXMLKNFY-UHFFFAOYSA-N
MW324.10 g/mol
LogP3.86
Rot. Bonds3

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

N-[3-bromo-4-(trifluoromethoxy)phenyl]-2-methylprop-2-enamide (PubChem CID 175097026) has the molecular formula C11H9BrF3NO2 and a molecular weight of 324.10 g/mol. Its IUPAC name is N-[3-bromo-4-(trifluoromethoxy)phenyl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[3-bromo-4-(trifluoromethoxy)phenyl]-2-methylprop-2-enamide
PubChem CID175097026
Molecular FormulaC11H9BrF3NO2
Molecular Weight324.10 g/mol
Exact Mass322.98
IUPAC NameN-[3-bromo-4-(trifluoromethoxy)phenyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C11H9BrF3NO2/c1-6(2)10(17)16-7-3-4-9(8(12)5-7)18-11(13,14)15/h3-5H,1H2,2H3,(H,16,17)
InChIKeyQKKXJYQXMLKNFY-UHFFFAOYSA-N
XLogP3.86
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.10
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3-bromo-4-(trifluoromethoxy)phenyl]carbamic acid
CID 23139549
(E)-4-[3-bromo-4-(trifluoromethoxy)anilino]-4-oxobut-2-enoic acid
CID 107335805
4-amino-N-[3-bromo-4-(trifluoromethoxy)phenyl]-4-methylpentanamide
CID 107336495
N-[3-bromo-4-(trifluoromethoxy)phenyl]azetidine-3-carboxamide
CID 107336439
N-[3-bromo-4-(trifluoromethoxy)phenyl]-5-chlorofuran-2-carboxamide
CID 107336561
(Z)-4-[3-bromo-4-(trifluoromethoxy)anilino]-2-methylbut-2-enoic acid
CID 107336587
3-[[3-bromo-4-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid
CID 107336642
[3-bromo-4-(trifluoromethoxy)phenyl]hydrazine
CID 118818953
tert-butyl 2-[3-bromo-4-(trifluoromethoxy)anilino]acetate
CID 107336246
5-amino-N-[3-bromo-4-(trifluoromethoxy)phenyl]hexanamide
CID 107336414
N-[3-bromo-4-(trifluoromethoxy)phenyl]-1-carbamothioylcyclopropane-1-carboxamide
CID 107336533
2-methyl-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enamide
CID 108933208

Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-4-(trifluoromethoxy)phenyl]-2-methylprop-2-enamide?
The IUPAC name of N-[3-bromo-4-(trifluoromethoxy)phenyl]-2-methylprop-2-enamide (CID 175097026) is N-[3-bromo-4-(trifluoromethoxy)phenyl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[3-bromo-4-(trifluoromethoxy)phenyl]-2-methylprop-2-enamide?
The canonical SMILES for N-[3-bromo-4-(trifluoromethoxy)phenyl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1ccc(OC(F)(F)F)c(Br)c1.
What is the InChIKey of N-[3-bromo-4-(trifluoromethoxy)phenyl]-2-methylprop-2-enamide?
The InChIKey is QKKXJYQXMLKNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF3NO2/c1-6(2)10(17)16-7-3-4-9(8(12)5-7)18-11(13,14)15/h3-5H,1H2,2H3,(H,16,17).
What are the key properties of N-[3-bromo-4-(trifluoromethoxy)phenyl]-2-methylprop-2-enamide?
N-[3-bromo-4-(trifluoromethoxy)phenyl]-2-methylprop-2-enamide has a molecular weight of 324.10 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-bromo-4-(trifluoromethoxy)phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 175097026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).