N-[2-[4-bromo-3-(trifluoromethyl)anilino]ethyl]acetamide

C11H12BrF3N2O — CID 103604165

IUPACN-[2-[4-bromo-3-(trifluoromethyl)anilino]ethyl]acetamide
SMILESCC(=O)NCCNc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C11H12BrF3N2O/c1-7(18)16-4-5-17-8-2-3-10(12)9(6-8)11(13,14)15/h2-3,6,17H,4-5H2,1H3,(H,16,18)
InChIKeyPJLXAXOOCPBYLI-UHFFFAOYSA-N
MW325.13 g/mol
LogP3.02
Rot. Bonds4

About N-[2-[4-bromo-3-(trifluoromethyl)anilino]ethyl]acetamide

N-[2-[4-bromo-3-(trifluoromethyl)anilino]ethyl]acetamide (PubChem CID 103604165) has the molecular formula C11H12BrF3N2O and a molecular weight of 325.13 g/mol. Its IUPAC name is N-[2-[4-bromo-3-(trifluoromethyl)anilino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[4-bromo-3-(trifluoromethyl)anilino]ethyl]acetamide
PubChem CID103604165
Molecular FormulaC11H12BrF3N2O
Molecular Weight325.13 g/mol
Exact Mass324.01
IUPAC NameN-[2-[4-bromo-3-(trifluoromethyl)anilino]ethyl]acetamide
SMILESCC(=O)NCCNc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C11H12BrF3N2O/c1-7(18)16-4-5-17-8-2-3-10(12)9(6-8)11(13,14)15/h2-3,6,17H,4-5H2,1H3,(H,16,18)
InChIKeyPJLXAXOOCPBYLI-UHFFFAOYSA-N
XLogP3.02
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.13
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[4-bromo-3-(trifluoromethyl)anilino]propyl]carbamate
CID 103821698
4-bromo-N-butyl-3-(trifluoromethyl)aniline
CID 43228567
4-bromo-N-(3-fluoropropyl)-3-(trifluoromethyl)aniline
CID 81106703
4-bromo-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3-(trifluoromethyl)aniline
CID 112589166
1-[4-bromo-3-(trifluoromethyl)phenyl]-3-(2-hydroxyethyl)urea
CID 66817245
4-acetamido-N-[4-bromo-3-(trifluoromethyl)phenyl]benzamide
CID 2579701
tert-butyl N-[2-[4-bromo-3-(trifluoromethyl)anilino]-2-oxoethyl]carbamate
CID 60596349
2-[4-bromo-3-(trifluoromethyl)anilino]-N-methyl-N-propan-2-ylacetamide
CID 60690595
N-[2-[[2-(4-bromo-3-chloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
CID 21080712
N-[4-bromo-3-(trifluoromethyl)phenyl]-3-methylbut-2-enamide
CID 42997959
2-amino-N-[4-bromo-3-(trifluoromethyl)phenyl]-2-ethylbutanamide
CID 79809856
2-(aminomethyl)-N-[4-bromo-3-(trifluoromethyl)phenyl]-2-ethylbutanamide
CID 115431722

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-bromo-3-(trifluoromethyl)anilino]ethyl]acetamide?
The IUPAC name of N-[2-[4-bromo-3-(trifluoromethyl)anilino]ethyl]acetamide (CID 103604165) is N-[2-[4-bromo-3-(trifluoromethyl)anilino]ethyl]acetamide.
What is the SMILES notation for N-[2-[4-bromo-3-(trifluoromethyl)anilino]ethyl]acetamide?
The canonical SMILES for N-[2-[4-bromo-3-(trifluoromethyl)anilino]ethyl]acetamide is CC(=O)NCCNc1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of N-[2-[4-bromo-3-(trifluoromethyl)anilino]ethyl]acetamide?
The InChIKey is PJLXAXOOCPBYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF3N2O/c1-7(18)16-4-5-17-8-2-3-10(12)9(6-8)11(13,14)15/h2-3,6,17H,4-5H2,1H3,(H,16,18).
What are the key properties of N-[2-[4-bromo-3-(trifluoromethyl)anilino]ethyl]acetamide?
N-[2-[4-bromo-3-(trifluoromethyl)anilino]ethyl]acetamide has a molecular weight of 325.13 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-bromo-3-(trifluoromethyl)anilino]ethyl]acetamide is sourced from PubChem (CID 103604165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).