N-[4-(2-bromoacetyl)-2-ethoxyphenyl]-2,2,2-trifluoroacetamide

C12H11BrF3NO3 — CID 82258660

IUPACN-[4-(2-bromoacetyl)-2-ethoxyphenyl]-2,2,2-trifluoroacetamide
SMILESCCOc1cc(C(=O)CBr)ccc1NC(=O)C(F)(F)F
InChIInChI=1S/C12H11BrF3NO3/c1-2-20-10-5-7(9(18)6-13)3-4-8(10)17-11(19)12(14,15)16/h3-5H,2,6H2,1H3,(H,17,19)
InChIKeyPCLVCHCFMXYQSO-UHFFFAOYSA-N
MW354.12 g/mol
LogP3.16
Rot. Bonds5

About N-[4-(2-bromoacetyl)-2-ethoxyphenyl]-2,2,2-trifluoroacetamide

N-[4-(2-bromoacetyl)-2-ethoxyphenyl]-2,2,2-trifluoroacetamide (PubChem CID 82258660) has the molecular formula C12H11BrF3NO3 and a molecular weight of 354.12 g/mol. Its IUPAC name is N-[4-(2-bromoacetyl)-2-ethoxyphenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[4-(2-bromoacetyl)-2-ethoxyphenyl]-2,2,2-trifluoroacetamide
PubChem CID82258660
Molecular FormulaC12H11BrF3NO3
Molecular Weight354.12 g/mol
Exact Mass352.99
IUPAC NameN-[4-(2-bromoacetyl)-2-ethoxyphenyl]-2,2,2-trifluoroacetamide
SMILESCCOc1cc(C(=O)CBr)ccc1NC(=O)C(F)(F)F
InChIInChI=1S/C12H11BrF3NO3/c1-2-20-10-5-7(9(18)6-13)3-4-8(10)17-11(19)12(14,15)16/h3-5H,2,6H2,1H3,(H,17,19)
InChIKeyPCLVCHCFMXYQSO-UHFFFAOYSA-N
XLogP3.16
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.12
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2-bromoacetyl)-2-ethoxyphenyl]cyclopropanecarboxamide
CID 82258653
N-(5-acetyl-2-ethoxyphenyl)-2,2,2-trifluoroacetamide
CID 82156351
N-[4-(2-chloroethyl)-2-ethoxyphenyl]-2,2,2-trifluoroacetamide
CID 82260559
2-bromo-1-[3-ethoxy-4-(trifluoromethoxy)phenyl]ethanone
CID 170998080
2-bromo-1-(4-ethoxy-3-methylphenyl)ethanone
CID 82482827
tert-butyl N-[4-(2-bromoacetyl)-2-(trifluoromethoxy)phenyl]carbamate
CID 164842628
N-[4-(4-chlorobutanoyl)-2-ethoxyphenyl]acetamide
CID 82259162
N-[4-(2-bromo-2-methylpropyl)-2-ethoxyphenyl]-2,2-dimethylpropanamide
CID 82259619
N-(3-cyano-4-ethoxyphenyl)-2,2,2-trifluoroacetamide
CID 100750476
N-[4-(2-bromo-2-methylpropanoyl)-2-ethoxyphenyl]butanamide
CID 82258987
N-[5-acetyl-2-(2-methylpropoxy)phenyl]-2,2,2-trifluoroacetamide
CID 82156457
N-(4-ethoxy-2-nitrophenyl)-2,2,2-trifluoroacetamide
CID 5060247

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-bromoacetyl)-2-ethoxyphenyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[4-(2-bromoacetyl)-2-ethoxyphenyl]-2,2,2-trifluoroacetamide (CID 82258660) is N-[4-(2-bromoacetyl)-2-ethoxyphenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[4-(2-bromoacetyl)-2-ethoxyphenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[4-(2-bromoacetyl)-2-ethoxyphenyl]-2,2,2-trifluoroacetamide is CCOc1cc(C(=O)CBr)ccc1NC(=O)C(F)(F)F.
What is the InChIKey of N-[4-(2-bromoacetyl)-2-ethoxyphenyl]-2,2,2-trifluoroacetamide?
The InChIKey is PCLVCHCFMXYQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF3NO3/c1-2-20-10-5-7(9(18)6-13)3-4-8(10)17-11(19)12(14,15)16/h3-5H,2,6H2,1H3,(H,17,19).
What are the key properties of N-[4-(2-bromoacetyl)-2-ethoxyphenyl]-2,2,2-trifluoroacetamide?
N-[4-(2-bromoacetyl)-2-ethoxyphenyl]-2,2,2-trifluoroacetamide has a molecular weight of 354.12 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-bromoacetyl)-2-ethoxyphenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 82258660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).