N-(4-bromo-3-oxobutyl)-2,2,3,3,3-pentafluoro-N-propan-2-ylpropanamide

C10H13BrF5NO2 — CID 114038289

IUPACN-(4-bromo-3-oxobutyl)-2,2,3,3,3-pentafluoro-N-propan-2-ylpropanamide
SMILESCC(C)N(CCC(=O)CBr)C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H13BrF5NO2/c1-6(2)17(4-3-7(18)5-11)8(19)9(12,13)10(14,15)16/h6H,3-5H2,1-2H3
InChIKeyYSCABWBNFLKGHO-UHFFFAOYSA-N
MW354.11 g/mol
LogP2.78
Rot. Bonds6

About N-(4-bromo-3-oxobutyl)-2,2,3,3,3-pentafluoro-N-propan-2-ylpropanamide

N-(4-bromo-3-oxobutyl)-2,2,3,3,3-pentafluoro-N-propan-2-ylpropanamide (PubChem CID 114038289) has the molecular formula C10H13BrF5NO2 and a molecular weight of 354.11 g/mol. Its IUPAC name is N-(4-bromo-3-oxobutyl)-2,2,3,3,3-pentafluoro-N-propan-2-ylpropanamide.

Molecular Properties

Compound NameN-(4-bromo-3-oxobutyl)-2,2,3,3,3-pentafluoro-N-propan-2-ylpropanamide
PubChem CID114038289
Molecular FormulaC10H13BrF5NO2
Molecular Weight354.11 g/mol
Exact Mass353.00
IUPAC NameN-(4-bromo-3-oxobutyl)-2,2,3,3,3-pentafluoro-N-propan-2-ylpropanamide
SMILESCC(C)N(CCC(=O)CBr)C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H13BrF5NO2/c1-6(2)17(4-3-7(18)5-11)8(19)9(12,13)10(14,15)16/h6H,3-5H2,1-2H3
InChIKeyYSCABWBNFLKGHO-UHFFFAOYSA-N
XLogP2.78
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.11
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-Bromobutyl)-2,2,2-trifluoro-N-isopropylacetamide
CID 86053285
2-bromo-N-propan-2-yl-N-(2,2,2-trifluoroethyl)butanamide
CID 62854347
N-(3-bromopropyl)-3,3,3-trifluoro-N-propan-2-ylpropanamide
CID 80662006
N-(3-bromo-2-oxopropyl)-2,2-difluoro-N-propan-2-ylacetamide
CID 103516197
N-(4-bromo-3-oxobutyl)-2,2-difluoro-N-propan-2-ylacetamide
CID 103516199
N-(5-bromo-4-oxopentyl)-2,2-difluoro-N-propan-2-ylacetamide
CID 103516201
N-(4-bromo-3-oxobutyl)-N-tert-butyl-2,2-difluoroacetamide
CID 103516205
N-(3-bromo-2-oxopropyl)-N-butan-2-yl-2,2-difluoroacetamide
CID 103516211
N-(4-bromo-3-oxobutyl)-N-cyclopropyl-2,2-difluoroacetamide
CID 103516213
N-(1-bromo-2-oxopentan-3-yl)-2,2-difluoro-N-methylacetamide
CID 103516247
N-(4-bromo-3-oxobutyl)-2,2-difluoro-N-methylacetamide
CID 103516253
N-(4-bromo-3-oxobutyl)-N-ethyl-2,2-difluoroacetamide
CID 103516256

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-oxobutyl)-2,2,3,3,3-pentafluoro-N-propan-2-ylpropanamide?
The IUPAC name of N-(4-bromo-3-oxobutyl)-2,2,3,3,3-pentafluoro-N-propan-2-ylpropanamide (CID 114038289) is N-(4-bromo-3-oxobutyl)-2,2,3,3,3-pentafluoro-N-propan-2-ylpropanamide.
What is the SMILES notation for N-(4-bromo-3-oxobutyl)-2,2,3,3,3-pentafluoro-N-propan-2-ylpropanamide?
The canonical SMILES for N-(4-bromo-3-oxobutyl)-2,2,3,3,3-pentafluoro-N-propan-2-ylpropanamide is CC(C)N(CCC(=O)CBr)C(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of N-(4-bromo-3-oxobutyl)-2,2,3,3,3-pentafluoro-N-propan-2-ylpropanamide?
The InChIKey is YSCABWBNFLKGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrF5NO2/c1-6(2)17(4-3-7(18)5-11)8(19)9(12,13)10(14,15)16/h6H,3-5H2,1-2H3.
What are the key properties of N-(4-bromo-3-oxobutyl)-2,2,3,3,3-pentafluoro-N-propan-2-ylpropanamide?
N-(4-bromo-3-oxobutyl)-2,2,3,3,3-pentafluoro-N-propan-2-ylpropanamide has a molecular weight of 354.11 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-oxobutyl)-2,2,3,3,3-pentafluoro-N-propan-2-ylpropanamide is sourced from PubChem (CID 114038289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).