N-[2-(4-bromo-2-chlorophenyl)propyl]-2,2,2-trifluoroacetamide

C11H10BrClF3NO — CID 86689565

IUPACN-[2-(4-bromo-2-chlorophenyl)propyl]-2,2,2-trifluoroacetamide
SMILESCC(CNC(=O)C(F)(F)F)c1ccc(Br)cc1Cl
InChIInChI=1S/C11H10BrClF3NO/c1-6(5-17-10(18)11(14,15)16)8-3-2-7(12)4-9(8)13/h2-4,6H,5H2,1H3,(H,17,18)
InChIKeyDSMPVGZMTZJBBP-UHFFFAOYSA-N
MW344.56 g/mol
LogP3.88
Rot. Bonds3

About N-[2-(4-bromo-2-chlorophenyl)propyl]-2,2,2-trifluoroacetamide

N-[2-(4-bromo-2-chlorophenyl)propyl]-2,2,2-trifluoroacetamide (PubChem CID 86689565) has the molecular formula C11H10BrClF3NO and a molecular weight of 344.56 g/mol. Its IUPAC name is N-[2-(4-bromo-2-chlorophenyl)propyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-(4-bromo-2-chlorophenyl)propyl]-2,2,2-trifluoroacetamide
PubChem CID86689565
Molecular FormulaC11H10BrClF3NO
Molecular Weight344.56 g/mol
Exact Mass342.96
IUPAC NameN-[2-(4-bromo-2-chlorophenyl)propyl]-2,2,2-trifluoroacetamide
SMILESCC(CNC(=O)C(F)(F)F)c1ccc(Br)cc1Cl
InChIInChI=1S/C11H10BrClF3NO/c1-6(5-17-10(18)11(14,15)16)8-3-2-7(12)4-9(8)13/h2-4,6H,5H2,1H3,(H,17,18)
InChIKeyDSMPVGZMTZJBBP-UHFFFAOYSA-N
XLogP3.88
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.56
LogP ≤ 53.88
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)propyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-(4-bromo-2-chlorophenyl)propyl]-2,2,2-trifluoroacetamide (CID 86689565) is N-[2-(4-bromo-2-chlorophenyl)propyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-(4-bromo-2-chlorophenyl)propyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-(4-bromo-2-chlorophenyl)propyl]-2,2,2-trifluoroacetamide is CC(CNC(=O)C(F)(F)F)c1ccc(Br)cc1Cl.
What is the InChIKey of N-[2-(4-bromo-2-chlorophenyl)propyl]-2,2,2-trifluoroacetamide?
The InChIKey is DSMPVGZMTZJBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClF3NO/c1-6(5-17-10(18)11(14,15)16)8-3-2-7(12)4-9(8)13/h2-4,6H,5H2,1H3,(H,17,18).
What are the key properties of N-[2-(4-bromo-2-chlorophenyl)propyl]-2,2,2-trifluoroacetamide?
N-[2-(4-bromo-2-chlorophenyl)propyl]-2,2,2-trifluoroacetamide has a molecular weight of 344.56 g/mol, XLogP of 3.88, 3 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)propyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 86689565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).