N-(1,3-dibromo-2-methylpropan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide

C9H14Br2F3NO2 — CID 103212608

IUPACN-(1,3-dibromo-2-methylpropan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide
SMILESCC(CBr)(CBr)NC(=O)CCOCC(F)(F)F
InChIInChI=1S/C9H14Br2F3NO2/c1-8(4-10,5-11)15-7(16)2-3-17-6-9(12,13)14/h2-6H2,1H3,(H,15,16)
InChIKeyCSPPFZJLUHQJIR-UHFFFAOYSA-N
MW385.02 g/mol
LogP2.62
Rot. Bonds7

About N-(1,3-dibromo-2-methylpropan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide

N-(1,3-dibromo-2-methylpropan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide (PubChem CID 103212608) has the molecular formula C9H14Br2F3NO2 and a molecular weight of 385.02 g/mol. Its IUPAC name is N-(1,3-dibromo-2-methylpropan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide.

Molecular Properties

Compound NameN-(1,3-dibromo-2-methylpropan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide
PubChem CID103212608
Molecular FormulaC9H14Br2F3NO2
Molecular Weight385.02 g/mol
Exact Mass382.93
IUPAC NameN-(1,3-dibromo-2-methylpropan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide
SMILESCC(CBr)(CBr)NC(=O)CCOCC(F)(F)F
InChIInChI=1S/C9H14Br2F3NO2/c1-8(4-10,5-11)15-7(16)2-3-17-6-9(12,13)14/h2-6H2,1H3,(H,15,16)
InChIKeyCSPPFZJLUHQJIR-UHFFFAOYSA-N
XLogP2.62
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.02
LogP ≤ 52.62
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-(1-hydroxy-2-methylpropan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 43500828
N-[(2-methylpropan-2-yl)oxy]-3-(2,2,2-trifluoroethoxy)propanamide
CID 82724826
N-[3-(aminomethyl)pentan-3-yl]-3-(2,2,2-trifluoroethoxy)propanamide
CID 103806894
N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103208340
N-(1-amino-2-cyclopropylpropan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103806941
N-(3-bromopropyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103208692
N-(2-bromo-4,4-dimethylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 107156756
N-(2-methylpropoxy)-3-(2,2,2-trifluoroethoxy)propanamide
CID 115410172
N-(4-hydroxybutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 81047660
N-(5-hydroxy-2,2-dimethylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103899562
4,4-dimethyl-6-[3-(2,2,2-trifluoroethoxy)propanoylamino]hexanoic acid
CID 65284068
N-(2-bromopentyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103212739

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dibromo-2-methylpropan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide?
The IUPAC name of N-(1,3-dibromo-2-methylpropan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide (CID 103212608) is N-(1,3-dibromo-2-methylpropan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide.
What is the SMILES notation for N-(1,3-dibromo-2-methylpropan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide?
The canonical SMILES for N-(1,3-dibromo-2-methylpropan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide is CC(CBr)(CBr)NC(=O)CCOCC(F)(F)F.
What is the InChIKey of N-(1,3-dibromo-2-methylpropan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide?
The InChIKey is CSPPFZJLUHQJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14Br2F3NO2/c1-8(4-10,5-11)15-7(16)2-3-17-6-9(12,13)14/h2-6H2,1H3,(H,15,16).
What are the key properties of N-(1,3-dibromo-2-methylpropan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide?
N-(1,3-dibromo-2-methylpropan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide has a molecular weight of 385.02 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dibromo-2-methylpropan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide is sourced from PubChem (CID 103212608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).