N-(1-bromo-2-phenylpropan-2-yl)-2-(2,2,2-trifluoroethoxy)acetamide

C13H15BrF3NO2 — CID 103212851

IUPACN-(1-bromo-2-phenylpropan-2-yl)-2-(2,2,2-trifluoroethoxy)acetamide
SMILESCC(CBr)(NC(=O)COCC(F)(F)F)c1ccccc1
InChIInChI=1S/C13H15BrF3NO2/c1-12(8-14,10-5-3-2-4-6-10)18-11(19)7-20-9-13(15,16)17/h2-6H,7-9H2,1H3,(H,18,19)
InChIKeyBBBBKLIGPMMNTD-UHFFFAOYSA-N
MW354.17 g/mol
LogP2.99
Rot. Bonds6

About N-(1-bromo-2-phenylpropan-2-yl)-2-(2,2,2-trifluoroethoxy)acetamide

N-(1-bromo-2-phenylpropan-2-yl)-2-(2,2,2-trifluoroethoxy)acetamide (PubChem CID 103212851) has the molecular formula C13H15BrF3NO2 and a molecular weight of 354.17 g/mol. Its IUPAC name is N-(1-bromo-2-phenylpropan-2-yl)-2-(2,2,2-trifluoroethoxy)acetamide.

Molecular Properties

Compound NameN-(1-bromo-2-phenylpropan-2-yl)-2-(2,2,2-trifluoroethoxy)acetamide
PubChem CID103212851
Molecular FormulaC13H15BrF3NO2
Molecular Weight354.17 g/mol
Exact Mass353.02
IUPAC NameN-(1-bromo-2-phenylpropan-2-yl)-2-(2,2,2-trifluoroethoxy)acetamide
SMILESCC(CBr)(NC(=O)COCC(F)(F)F)c1ccccc1
InChIInChI=1S/C13H15BrF3NO2/c1-12(8-14,10-5-3-2-4-6-10)18-11(19)7-20-9-13(15,16)17/h2-6H,7-9H2,1H3,(H,18,19)
InChIKeyBBBBKLIGPMMNTD-UHFFFAOYSA-N
XLogP2.99
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 ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-N-[1-[3-(trifluoromethyl)phenyl]cyclobutyl]acetamide
CID 71998916
N-[1-(3-bromophenyl)cyclopropyl]-2-ethoxyacetamide
CID 72004146
(R)-5-(5-bromo-2-fluorophenyl)-6,6-difluoro-5,7,7-trimethyl-1,4-oxazepan-3-one
CID 58562968
(R)-5-Difluoromethyl-5-(2-fluoro-phenyl)-morpholin-3-one
CID 66665363
5-Difluoromethyl-5-(2-fluoro-phenyl)morpholin-3-one
CID 66665364
5-(3-Bromo-phenyl)-5-difluoromethyl-morpholin-3-one
CID 66665407
5-(3-Bromo-phenyl)-5-trifluoromethyl-morpholin-3-one
CID 66665410
5-(5-Bromo-2-fluoro-phenyl)-5-difluoromethyl-[1,4]oxazepan-3-one
CID 66665599
(R)-5-(5-bromo-2-fluoro-phenyl)-5-difluoromethyl-morpholin-3-one
CID 66665720
3-Morpholinone,5-(5-bromo-2-fluorophenyl)-5-(difluoromethyl)-
CID 66665721
5-(2-Fluoro-phenyl)-5-trifluoromethyl-[1,4]oxazepan-3-one
CID 66665933
5-(5-Bromo-2-fluorophenyl)-6,6-difluoro-5-methyl-1,4-oxazepan-3-one
CID 66666057

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-2-phenylpropan-2-yl)-2-(2,2,2-trifluoroethoxy)acetamide?
The IUPAC name of N-(1-bromo-2-phenylpropan-2-yl)-2-(2,2,2-trifluoroethoxy)acetamide (CID 103212851) is N-(1-bromo-2-phenylpropan-2-yl)-2-(2,2,2-trifluoroethoxy)acetamide.
What is the SMILES notation for N-(1-bromo-2-phenylpropan-2-yl)-2-(2,2,2-trifluoroethoxy)acetamide?
The canonical SMILES for N-(1-bromo-2-phenylpropan-2-yl)-2-(2,2,2-trifluoroethoxy)acetamide is CC(CBr)(NC(=O)COCC(F)(F)F)c1ccccc1.
What is the InChIKey of N-(1-bromo-2-phenylpropan-2-yl)-2-(2,2,2-trifluoroethoxy)acetamide?
The InChIKey is BBBBKLIGPMMNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF3NO2/c1-12(8-14,10-5-3-2-4-6-10)18-11(19)7-20-9-13(15,16)17/h2-6H,7-9H2,1H3,(H,18,19).
What are the key properties of N-(1-bromo-2-phenylpropan-2-yl)-2-(2,2,2-trifluoroethoxy)acetamide?
N-(1-bromo-2-phenylpropan-2-yl)-2-(2,2,2-trifluoroethoxy)acetamide has a molecular weight of 354.17 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-2-phenylpropan-2-yl)-2-(2,2,2-trifluoroethoxy)acetamide is sourced from PubChem (CID 103212851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).