N-[4-[2-[(2-bromoacetyl)amino]-5-chlorobenzoyl]phenyl]-2,2,2-trifluoroacetamide

C17H11BrClF3N2O3 — CID 12517307

IUPACN-[4-[2-[(2-bromoacetyl)amino]-5-chlorobenzoyl]phenyl]-2,2,2-trifluoroacetamide
SMILESO=C(CBr)Nc1ccc(Cl)cc1C(=O)c1ccc(NC(=O)C(F)(F)F)cc1
InChIInChI=1S/C17H11BrClF3N2O3/c18-8-14(25)24-13-6-3-10(19)7-12(13)15(26)9-1-4-11(5-2-9)23-16(27)17(20,21)22/h1-7H,8H2,(H,23,27)(H,24,25)
InChIKeyNPUKJDFHFCADEO-UHFFFAOYSA-N
MW463.64 g/mol
LogP4.41
Rot. Bonds5

About N-[4-[2-[(2-bromoacetyl)amino]-5-chlorobenzoyl]phenyl]-2,2,2-trifluoroacetamide

N-[4-[2-[(2-bromoacetyl)amino]-5-chlorobenzoyl]phenyl]-2,2,2-trifluoroacetamide (PubChem CID 12517307) has the molecular formula C17H11BrClF3N2O3 and a molecular weight of 463.64 g/mol. Its IUPAC name is N-[4-[2-[(2-bromoacetyl)amino]-5-chlorobenzoyl]phenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[4-[2-[(2-bromoacetyl)amino]-5-chlorobenzoyl]phenyl]-2,2,2-trifluoroacetamide
PubChem CID12517307
Molecular FormulaC17H11BrClF3N2O3
Molecular Weight463.64 g/mol
Exact Mass461.96
IUPAC NameN-[4-[2-[(2-bromoacetyl)amino]-5-chlorobenzoyl]phenyl]-2,2,2-trifluoroacetamide
SMILESO=C(CBr)Nc1ccc(Cl)cc1C(=O)c1ccc(NC(=O)C(F)(F)F)cc1
InChIInChI=1S/C17H11BrClF3N2O3/c18-8-14(25)24-13-6-3-10(19)7-12(13)15(26)9-1-4-11(5-2-9)23-16(27)17(20,21)22/h1-7H,8H2,(H,23,27)(H,24,25)
InChIKeyNPUKJDFHFCADEO-UHFFFAOYSA-N
XLogP4.41
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.64
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[bis(2-chloroethyl)amino]-N-[4-chloro-2-(4-chlorobenzoyl)phenyl]acetamide
CID 72722181
N-(2-benzoyl-4-chlorophenyl)-2-iodoacetamide
CID 12500538
N-[4-chloro-2-(4-fluorobenzoyl)phenyl]-4-fluorobenzamide
CID 67505636
2,4-dichloro-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]benzamide
CID 9203694
2-bromo-N-(4-chloro-2-iodophenyl)acetamide
CID 107624932
2,2,2-trifluoro-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]acetamide
CID 5013683
N-[2-benzoyl-4-[2-(4-chlorophenyl)-1,3-dioxolan-2-yl]phenyl]-2-bromoacetamide
CID 69021146
N-(2-amino-4-chlorophenyl)-2,2,2-trifluoroacetamide
CID 14399786
N-(2-benzoyl-4-chlorophenyl)-2-(2-oxopyrrolidin-1-yl)acetamide
CID 100774842
[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]-diethylazanium
CID 5113102
2-(benzenesulfonyl)-N-(2-benzoyl-4-chlorophenyl)acetamide
CID 4653730
tert-butyl N-[2-(4-bromobenzoyl)-4-chlorophenyl]carbamate
CID 59346594

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(2-bromoacetyl)amino]-5-chlorobenzoyl]phenyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[4-[2-[(2-bromoacetyl)amino]-5-chlorobenzoyl]phenyl]-2,2,2-trifluoroacetamide (CID 12517307) is N-[4-[2-[(2-bromoacetyl)amino]-5-chlorobenzoyl]phenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[4-[2-[(2-bromoacetyl)amino]-5-chlorobenzoyl]phenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[4-[2-[(2-bromoacetyl)amino]-5-chlorobenzoyl]phenyl]-2,2,2-trifluoroacetamide is O=C(CBr)Nc1ccc(Cl)cc1C(=O)c1ccc(NC(=O)C(F)(F)F)cc1.
What is the InChIKey of N-[4-[2-[(2-bromoacetyl)amino]-5-chlorobenzoyl]phenyl]-2,2,2-trifluoroacetamide?
The InChIKey is NPUKJDFHFCADEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrClF3N2O3/c18-8-14(25)24-13-6-3-10(19)7-12(13)15(26)9-1-4-11(5-2-9)23-16(27)17(20,21)22/h1-7H,8H2,(H,23,27)(H,24,25).
What are the key properties of N-[4-[2-[(2-bromoacetyl)amino]-5-chlorobenzoyl]phenyl]-2,2,2-trifluoroacetamide?
N-[4-[2-[(2-bromoacetyl)amino]-5-chlorobenzoyl]phenyl]-2,2,2-trifluoroacetamide has a molecular weight of 463.64 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(2-bromoacetyl)amino]-5-chlorobenzoyl]phenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 12517307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).