N-(4-bromo-3-oxobutyl)-N-tert-butyl-2,2-difluoroacetamide

C10H16BrF2NO2 — CID 103516205

IUPACN-(4-bromo-3-oxobutyl)-N-tert-butyl-2,2-difluoroacetamide
SMILESCC(C)(C)N(CCC(=O)CBr)C(=O)C(F)F
InChIInChI=1S/C10H16BrF2NO2/c1-10(2,3)14(9(16)8(12)13)5-4-7(15)6-11/h8H,4-6H2,1-3H3
InChIKeyKGRSMBQGSUCPAG-UHFFFAOYSA-N
MW300.14 g/mol
LogP2.23
Rot. Bonds5

About N-(4-bromo-3-oxobutyl)-N-tert-butyl-2,2-difluoroacetamide

N-(4-bromo-3-oxobutyl)-N-tert-butyl-2,2-difluoroacetamide (PubChem CID 103516205) has the molecular formula C10H16BrF2NO2 and a molecular weight of 300.14 g/mol. Its IUPAC name is N-(4-bromo-3-oxobutyl)-N-tert-butyl-2,2-difluoroacetamide.

Molecular Properties

Compound NameN-(4-bromo-3-oxobutyl)-N-tert-butyl-2,2-difluoroacetamide
PubChem CID103516205
Molecular FormulaC10H16BrF2NO2
Molecular Weight300.14 g/mol
Exact Mass299.03
IUPAC NameN-(4-bromo-3-oxobutyl)-N-tert-butyl-2,2-difluoroacetamide
SMILESCC(C)(C)N(CCC(=O)CBr)C(=O)C(F)F
InChIInChI=1S/C10H16BrF2NO2/c1-10(2,3)14(9(16)8(12)13)5-4-7(15)6-11/h8H,4-6H2,1-3H3
InChIKeyKGRSMBQGSUCPAG-UHFFFAOYSA-N
XLogP2.23
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.14
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-oxobutyl)-N-tert-butyl-2,2-difluoroacetamide?
The IUPAC name of N-(4-bromo-3-oxobutyl)-N-tert-butyl-2,2-difluoroacetamide (CID 103516205) is N-(4-bromo-3-oxobutyl)-N-tert-butyl-2,2-difluoroacetamide.
What is the SMILES notation for N-(4-bromo-3-oxobutyl)-N-tert-butyl-2,2-difluoroacetamide?
The canonical SMILES for N-(4-bromo-3-oxobutyl)-N-tert-butyl-2,2-difluoroacetamide is CC(C)(C)N(CCC(=O)CBr)C(=O)C(F)F.
What is the InChIKey of N-(4-bromo-3-oxobutyl)-N-tert-butyl-2,2-difluoroacetamide?
The InChIKey is KGRSMBQGSUCPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrF2NO2/c1-10(2,3)14(9(16)8(12)13)5-4-7(15)6-11/h8H,4-6H2,1-3H3.
What are the key properties of N-(4-bromo-3-oxobutyl)-N-tert-butyl-2,2-difluoroacetamide?
N-(4-bromo-3-oxobutyl)-N-tert-butyl-2,2-difluoroacetamide has a molecular weight of 300.14 g/mol, XLogP of 2.23, 5 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)-N-tert-butyl-2,2-difluoroacetamide is sourced from PubChem (CID 103516205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).