N-(4-bromo-3-oxobutyl)-N-cyclopropyl-2,2-difluoroacetamide

C9H12BrF2NO2 — CID 103516213

IUPACN-(4-bromo-3-oxobutyl)-N-cyclopropyl-2,2-difluoroacetamide
SMILESO=C(CBr)CCN(C(=O)C(F)F)C1CC1
InChIInChI=1S/C9H12BrF2NO2/c10-5-7(14)3-4-13(6-1-2-6)9(15)8(11)12/h6,8H,1-5H2
InChIKeyHTTCDCIUMYWTIG-UHFFFAOYSA-N
MW284.10 g/mol
LogP1.60
Rot. Bonds6

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

N-(4-bromo-3-oxobutyl)-N-cyclopropyl-2,2-difluoroacetamide (PubChem CID 103516213) has the molecular formula C9H12BrF2NO2 and a molecular weight of 284.10 g/mol. Its IUPAC name is N-(4-bromo-3-oxobutyl)-N-cyclopropyl-2,2-difluoroacetamide.

Molecular Properties

Compound NameN-(4-bromo-3-oxobutyl)-N-cyclopropyl-2,2-difluoroacetamide
PubChem CID103516213
Molecular FormulaC9H12BrF2NO2
Molecular Weight284.10 g/mol
Exact Mass283.00
IUPAC NameN-(4-bromo-3-oxobutyl)-N-cyclopropyl-2,2-difluoroacetamide
SMILESO=C(CBr)CCN(C(=O)C(F)F)C1CC1
InChIInChI=1S/C9H12BrF2NO2/c10-5-7(14)3-4-13(6-1-2-6)9(15)8(11)12/h6,8H,1-5H2
InChIKeyHTTCDCIUMYWTIG-UHFFFAOYSA-N
XLogP1.60
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.10
LogP ≤ 51.60
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-cyclopropyl-2,2-difluoroacetamide?
The IUPAC name of N-(4-bromo-3-oxobutyl)-N-cyclopropyl-2,2-difluoroacetamide (CID 103516213) is N-(4-bromo-3-oxobutyl)-N-cyclopropyl-2,2-difluoroacetamide.
What is the SMILES notation for N-(4-bromo-3-oxobutyl)-N-cyclopropyl-2,2-difluoroacetamide?
The canonical SMILES for N-(4-bromo-3-oxobutyl)-N-cyclopropyl-2,2-difluoroacetamide is O=C(CBr)CCN(C(=O)C(F)F)C1CC1.
What is the InChIKey of N-(4-bromo-3-oxobutyl)-N-cyclopropyl-2,2-difluoroacetamide?
The InChIKey is HTTCDCIUMYWTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrF2NO2/c10-5-7(14)3-4-13(6-1-2-6)9(15)8(11)12/h6,8H,1-5H2.
What are the key properties of N-(4-bromo-3-oxobutyl)-N-cyclopropyl-2,2-difluoroacetamide?
N-(4-bromo-3-oxobutyl)-N-cyclopropyl-2,2-difluoroacetamide has a molecular weight of 284.10 g/mol, XLogP of 1.60, 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)-N-cyclopropyl-2,2-difluoroacetamide is sourced from PubChem (CID 103516213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).