N-[2-(4-bromo-2-chlorophenyl)ethyl]-2-(trifluoromethyl)benzamide

C16H12BrClF3NO — CID 118111911

IUPACN-[2-(4-bromo-2-chlorophenyl)ethyl]-2-(trifluoromethyl)benzamide
SMILESO=C(NCCc1ccc(Br)cc1Cl)c1ccccc1C(F)(F)F
InChIInChI=1S/C16H12BrClF3NO/c17-11-6-5-10(14(18)9-11)7-8-22-15(23)12-3-1-2-4-13(12)16(19,20)21/h1-6,9H,7-8H2,(H,22,23)
InChIKeyWLVXDGQGLGLVCS-UHFFFAOYSA-N
MW406.63 g/mol
LogP5.09
Rot. Bonds4

About N-[2-(4-bromo-2-chlorophenyl)ethyl]-2-(trifluoromethyl)benzamide

N-[2-(4-bromo-2-chlorophenyl)ethyl]-2-(trifluoromethyl)benzamide (PubChem CID 118111911) has the molecular formula C16H12BrClF3NO and a molecular weight of 406.63 g/mol. Its IUPAC name is N-[2-(4-bromo-2-chlorophenyl)ethyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-(4-bromo-2-chlorophenyl)ethyl]-2-(trifluoromethyl)benzamide
PubChem CID118111911
Molecular FormulaC16H12BrClF3NO
Molecular Weight406.63 g/mol
Exact Mass404.97
IUPAC NameN-[2-(4-bromo-2-chlorophenyl)ethyl]-2-(trifluoromethyl)benzamide
SMILESO=C(NCCc1ccc(Br)cc1Cl)c1ccccc1C(F)(F)F
InChIInChI=1S/C16H12BrClF3NO/c17-11-6-5-10(14(18)9-11)7-8-22-15(23)12-3-1-2-4-13(12)16(19,20)21/h1-6,9H,7-8H2,(H,22,23)
InChIKeyWLVXDGQGLGLVCS-UHFFFAOYSA-N
XLogP5.09
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.63
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-2-chlorophenyl)ethyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-(4-bromo-2-chlorophenyl)ethyl]-2-(trifluoromethyl)benzamide (CID 118111911) is N-[2-(4-bromo-2-chlorophenyl)ethyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-(4-bromo-2-chlorophenyl)ethyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-(4-bromo-2-chlorophenyl)ethyl]-2-(trifluoromethyl)benzamide is O=C(NCCc1ccc(Br)cc1Cl)c1ccccc1C(F)(F)F.
What is the InChIKey of N-[2-(4-bromo-2-chlorophenyl)ethyl]-2-(trifluoromethyl)benzamide?
The InChIKey is WLVXDGQGLGLVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClF3NO/c17-11-6-5-10(14(18)9-11)7-8-22-15(23)12-3-1-2-4-13(12)16(19,20)21/h1-6,9H,7-8H2,(H,22,23).
What are the key properties of N-[2-(4-bromo-2-chlorophenyl)ethyl]-2-(trifluoromethyl)benzamide?
N-[2-(4-bromo-2-chlorophenyl)ethyl]-2-(trifluoromethyl)benzamide has a molecular weight of 406.63 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-2-chlorophenyl)ethyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 118111911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).