N-(2-bromo-4,4-dimethylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide

C12H21BrF3NO2 — CID 107156756

IUPACN-(2-bromo-4,4-dimethylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide
SMILESCC(C)(C)CC(Br)CNC(=O)CCOCC(F)(F)F
InChIInChI=1S/C12H21BrF3NO2/c1-11(2,3)6-9(13)7-17-10(18)4-5-19-8-12(14,15)16/h9H,4-8H2,1-3H3,(H,17,18)
InChIKeyNUYJEOMQETYAAT-UHFFFAOYSA-N
MW348.20 g/mol
LogP3.27
Rot. Bonds7

About N-(2-bromo-4,4-dimethylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide

N-(2-bromo-4,4-dimethylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide (PubChem CID 107156756) has the molecular formula C12H21BrF3NO2 and a molecular weight of 348.20 g/mol. Its IUPAC name is N-(2-bromo-4,4-dimethylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide.

Molecular Properties

Compound NameN-(2-bromo-4,4-dimethylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide
PubChem CID107156756
Molecular FormulaC12H21BrF3NO2
Molecular Weight348.20 g/mol
Exact Mass347.07
IUPAC NameN-(2-bromo-4,4-dimethylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide
SMILESCC(C)(C)CC(Br)CNC(=O)CCOCC(F)(F)F
InChIInChI=1S/C12H21BrF3NO2/c1-11(2,3)6-9(13)7-17-10(18)4-5-19-8-12(14,15)16/h9H,4-8H2,1-3H3,(H,17,18)
InChIKeyNUYJEOMQETYAAT-UHFFFAOYSA-N
XLogP3.27
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 53.27
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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Related Compounds

N-(2-bromopentyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103212739
3-methyl-2-[[3-(2,2,2-trifluoroethoxy)propanoylamino]methyl]butanoic acid
CID 65215233
N-[2-(methylamino)propyl]-3-(2,2,2-trifluoroethoxy)propanamide
CID 103512606
N-(2-hydroxy-4-methylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103770915
2-hydroxy-3-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanamide
CID 107362626
N-(2-chloro-4-methylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 107157536
N-(2-bromo-4,4-dimethylpentyl)-3,3-dimethylbutanamide
CID 107156617
2-[[3-(2,2-difluoroethoxy)propanoylamino]methyl]-4,4-dimethylpentanoic acid
CID 107473822
N-(3-bromopropyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103208692
N-(1,3-dibromo-2-methylpropan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103212608
2-hydroxy-4-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid
CID 107832677
N-[(2-methylpropan-2-yl)oxy]-3-(2,2,2-trifluoroethoxy)propanamide
CID 82724826

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4,4-dimethylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide?
The IUPAC name of N-(2-bromo-4,4-dimethylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide (CID 107156756) is N-(2-bromo-4,4-dimethylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide.
What is the SMILES notation for N-(2-bromo-4,4-dimethylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide?
The canonical SMILES for N-(2-bromo-4,4-dimethylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide is CC(C)(C)CC(Br)CNC(=O)CCOCC(F)(F)F.
What is the InChIKey of N-(2-bromo-4,4-dimethylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide?
The InChIKey is NUYJEOMQETYAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrF3NO2/c1-11(2,3)6-9(13)7-17-10(18)4-5-19-8-12(14,15)16/h9H,4-8H2,1-3H3,(H,17,18).
What are the key properties of N-(2-bromo-4,4-dimethylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide?
N-(2-bromo-4,4-dimethylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide has a molecular weight of 348.20 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4,4-dimethylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide is sourced from PubChem (CID 107156756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).