N-[1-(2-bromophenyl)ethyl]-3-(2,2,2-trifluoroethoxy)propanamide

C13H15BrF3NO2 — CID 55581901

IUPACN-[1-(2-bromophenyl)ethyl]-3-(2,2,2-trifluoroethoxy)propanamide
SMILESCC(NC(=O)CCOCC(F)(F)F)c1ccccc1Br
InChIInChI=1S/C13H15BrF3NO2/c1-9(10-4-2-3-5-11(10)14)18-12(19)6-7-20-8-13(15,16)17/h2-5,9H,6-8H2,1H3,(H,18,19)
InChIKeyDENXYQPDEFMONP-UHFFFAOYSA-N
MW354.17 g/mol
LogP3.60
Rot. Bonds6

About N-[1-(2-bromophenyl)ethyl]-3-(2,2,2-trifluoroethoxy)propanamide

N-[1-(2-bromophenyl)ethyl]-3-(2,2,2-trifluoroethoxy)propanamide (PubChem CID 55581901) has the molecular formula C13H15BrF3NO2 and a molecular weight of 354.17 g/mol. Its IUPAC name is N-[1-(2-bromophenyl)ethyl]-3-(2,2,2-trifluoroethoxy)propanamide.

Molecular Properties

Compound NameN-[1-(2-bromophenyl)ethyl]-3-(2,2,2-trifluoroethoxy)propanamide
PubChem CID55581901
Molecular FormulaC13H15BrF3NO2
Molecular Weight354.17 g/mol
Exact Mass353.02
IUPAC NameN-[1-(2-bromophenyl)ethyl]-3-(2,2,2-trifluoroethoxy)propanamide
SMILESCC(NC(=O)CCOCC(F)(F)F)c1ccccc1Br
InChIInChI=1S/C13H15BrF3NO2/c1-9(10-4-2-3-5-11(10)14)18-12(19)6-7-20-8-13(15,16)17/h2-5,9H,6-8H2,1H3,(H,18,19)
InChIKeyDENXYQPDEFMONP-UHFFFAOYSA-N
XLogP3.60
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.17
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bromophenyl)ethyl]-3-(2,2,2-trifluoroethoxy)propanamide?
The IUPAC name of N-[1-(2-bromophenyl)ethyl]-3-(2,2,2-trifluoroethoxy)propanamide (CID 55581901) is N-[1-(2-bromophenyl)ethyl]-3-(2,2,2-trifluoroethoxy)propanamide.
What is the SMILES notation for N-[1-(2-bromophenyl)ethyl]-3-(2,2,2-trifluoroethoxy)propanamide?
The canonical SMILES for N-[1-(2-bromophenyl)ethyl]-3-(2,2,2-trifluoroethoxy)propanamide is CC(NC(=O)CCOCC(F)(F)F)c1ccccc1Br.
What is the InChIKey of N-[1-(2-bromophenyl)ethyl]-3-(2,2,2-trifluoroethoxy)propanamide?
The InChIKey is DENXYQPDEFMONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF3NO2/c1-9(10-4-2-3-5-11(10)14)18-12(19)6-7-20-8-13(15,16)17/h2-5,9H,6-8H2,1H3,(H,18,19).
What are the key properties of N-[1-(2-bromophenyl)ethyl]-3-(2,2,2-trifluoroethoxy)propanamide?
N-[1-(2-bromophenyl)ethyl]-3-(2,2,2-trifluoroethoxy)propanamide has a molecular weight of 354.17 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bromophenyl)ethyl]-3-(2,2,2-trifluoroethoxy)propanamide is sourced from PubChem (CID 55581901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).