N-[3-(bromomethyl)-2,4-dichlorophenyl]-2,2,2-trifluoro-N-methylacetamide

C10H7BrCl2F3NO — CID 18923390

IUPACN-[3-(bromomethyl)-2,4-dichlorophenyl]-2,2,2-trifluoro-N-methylacetamide
SMILESCN(C(=O)C(F)(F)F)c1ccc(Cl)c(CBr)c1Cl
InChIInChI=1S/C10H7BrCl2F3NO/c1-17(9(18)10(14,15)16)7-3-2-6(12)5(4-11)8(7)13/h2-3H,4H2,1H3
InChIKeyOPULPTQEJURSJQ-UHFFFAOYSA-N
MW364.98 g/mol
LogP4.41
Rot. Bonds2

About N-[3-(bromomethyl)-2,4-dichlorophenyl]-2,2,2-trifluoro-N-methylacetamide

N-[3-(bromomethyl)-2,4-dichlorophenyl]-2,2,2-trifluoro-N-methylacetamide (PubChem CID 18923390) has the molecular formula C10H7BrCl2F3NO and a molecular weight of 364.98 g/mol. Its IUPAC name is N-[3-(bromomethyl)-2,4-dichlorophenyl]-2,2,2-trifluoro-N-methylacetamide.

Molecular Properties

Compound NameN-[3-(bromomethyl)-2,4-dichlorophenyl]-2,2,2-trifluoro-N-methylacetamide
PubChem CID18923390
Molecular FormulaC10H7BrCl2F3NO
Molecular Weight364.98 g/mol
Exact Mass362.90
IUPAC NameN-[3-(bromomethyl)-2,4-dichlorophenyl]-2,2,2-trifluoro-N-methylacetamide
SMILESCN(C(=O)C(F)(F)F)c1ccc(Cl)c(CBr)c1Cl
InChIInChI=1S/C10H7BrCl2F3NO/c1-17(9(18)10(14,15)16)7-3-2-6(12)5(4-11)8(7)13/h2-3H,4H2,1H3
InChIKeyOPULPTQEJURSJQ-UHFFFAOYSA-N
XLogP4.41
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.98
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(bromomethyl)-2,4-dichlorophenyl]-2,2,2-trifluoro-N-methylacetamide?
The IUPAC name of N-[3-(bromomethyl)-2,4-dichlorophenyl]-2,2,2-trifluoro-N-methylacetamide (CID 18923390) is N-[3-(bromomethyl)-2,4-dichlorophenyl]-2,2,2-trifluoro-N-methylacetamide.
What is the SMILES notation for N-[3-(bromomethyl)-2,4-dichlorophenyl]-2,2,2-trifluoro-N-methylacetamide?
The canonical SMILES for N-[3-(bromomethyl)-2,4-dichlorophenyl]-2,2,2-trifluoro-N-methylacetamide is CN(C(=O)C(F)(F)F)c1ccc(Cl)c(CBr)c1Cl.
What is the InChIKey of N-[3-(bromomethyl)-2,4-dichlorophenyl]-2,2,2-trifluoro-N-methylacetamide?
The InChIKey is OPULPTQEJURSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrCl2F3NO/c1-17(9(18)10(14,15)16)7-3-2-6(12)5(4-11)8(7)13/h2-3H,4H2,1H3.
What are the key properties of N-[3-(bromomethyl)-2,4-dichlorophenyl]-2,2,2-trifluoro-N-methylacetamide?
N-[3-(bromomethyl)-2,4-dichlorophenyl]-2,2,2-trifluoro-N-methylacetamide has a molecular weight of 364.98 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(bromomethyl)-2,4-dichlorophenyl]-2,2,2-trifluoro-N-methylacetamide is sourced from PubChem (CID 18923390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).