N-(2-bromo-2-phenylethyl)-3-(2,2,2-trifluoroethoxy)propanamide

C13H15BrF3NO2 — CID 103212458

IUPACN-(2-bromo-2-phenylethyl)-3-(2,2,2-trifluoroethoxy)propanamide
SMILESO=C(CCOCC(F)(F)F)NCC(Br)c1ccccc1
InChIInChI=1S/C13H15BrF3NO2/c14-11(10-4-2-1-3-5-10)8-18-12(19)6-7-20-9-13(15,16)17/h1-5,11H,6-9H2,(H,18,19)
InChIKeyZLHCVDILWKIBRY-UHFFFAOYSA-N
MW354.17 g/mol
LogP3.21
Rot. Bonds7

About N-(2-bromo-2-phenylethyl)-3-(2,2,2-trifluoroethoxy)propanamide

N-(2-bromo-2-phenylethyl)-3-(2,2,2-trifluoroethoxy)propanamide (PubChem CID 103212458) has the molecular formula C13H15BrF3NO2 and a molecular weight of 354.17 g/mol. Its IUPAC name is N-(2-bromo-2-phenylethyl)-3-(2,2,2-trifluoroethoxy)propanamide.

Molecular Properties

Compound NameN-(2-bromo-2-phenylethyl)-3-(2,2,2-trifluoroethoxy)propanamide
PubChem CID103212458
Molecular FormulaC13H15BrF3NO2
Molecular Weight354.17 g/mol
Exact Mass353.02
IUPAC NameN-(2-bromo-2-phenylethyl)-3-(2,2,2-trifluoroethoxy)propanamide
SMILESO=C(CCOCC(F)(F)F)NCC(Br)c1ccccc1
InChIInChI=1S/C13H15BrF3NO2/c14-11(10-4-2-1-3-5-10)8-18-12(19)6-7-20-9-13(15,16)17/h1-5,11H,6-9H2,(H,18,19)
InChIKeyZLHCVDILWKIBRY-UHFFFAOYSA-N
XLogP3.21
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.17
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-2-phenylethyl)-3-(2,2,2-trifluoroethoxy)propanamide?
The IUPAC name of N-(2-bromo-2-phenylethyl)-3-(2,2,2-trifluoroethoxy)propanamide (CID 103212458) is N-(2-bromo-2-phenylethyl)-3-(2,2,2-trifluoroethoxy)propanamide.
What is the SMILES notation for N-(2-bromo-2-phenylethyl)-3-(2,2,2-trifluoroethoxy)propanamide?
The canonical SMILES for N-(2-bromo-2-phenylethyl)-3-(2,2,2-trifluoroethoxy)propanamide is O=C(CCOCC(F)(F)F)NCC(Br)c1ccccc1.
What is the InChIKey of N-(2-bromo-2-phenylethyl)-3-(2,2,2-trifluoroethoxy)propanamide?
The InChIKey is ZLHCVDILWKIBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF3NO2/c14-11(10-4-2-1-3-5-10)8-18-12(19)6-7-20-9-13(15,16)17/h1-5,11H,6-9H2,(H,18,19).
What are the key properties of N-(2-bromo-2-phenylethyl)-3-(2,2,2-trifluoroethoxy)propanamide?
N-(2-bromo-2-phenylethyl)-3-(2,2,2-trifluoroethoxy)propanamide has a molecular weight of 354.17 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-2-phenylethyl)-3-(2,2,2-trifluoroethoxy)propanamide is sourced from PubChem (CID 103212458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).