N-(2-bromoacetyl)-N-butylcarbamoyl fluoride

C7H11BrFNO2 — CID 57109196

IUPACN-(2-bromoacetyl)-N-butylcarbamoyl fluoride
SMILESCCCCN(C(=O)F)C(=O)CBr
InChIInChI=1S/C7H11BrFNO2/c1-2-3-4-10(7(9)12)6(11)5-8/h2-5H2,1H3
InChIKeyBYWMPQJQOLZNQB-UHFFFAOYSA-N
MW240.07 g/mol
LogP2.10
Rot. Bonds4

About N-(2-bromoacetyl)-N-butylcarbamoyl fluoride

N-(2-bromoacetyl)-N-butylcarbamoyl fluoride (PubChem CID 57109196) has the molecular formula C7H11BrFNO2 and a molecular weight of 240.07 g/mol. Its IUPAC name is N-(2-bromoacetyl)-N-butylcarbamoyl fluoride.

Molecular Properties

Compound NameN-(2-bromoacetyl)-N-butylcarbamoyl fluoride
PubChem CID57109196
Molecular FormulaC7H11BrFNO2
Molecular Weight240.07 g/mol
Exact Mass239.00
IUPAC NameN-(2-bromoacetyl)-N-butylcarbamoyl fluoride
SMILESCCCCN(C(=O)F)C(=O)CBr
InChIInChI=1S/C7H11BrFNO2/c1-2-3-4-10(7(9)12)6(11)5-8/h2-5H2,1H3
InChIKeyBYWMPQJQOLZNQB-UHFFFAOYSA-N
XLogP2.10
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.07
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromoacetyl)-N-butylcarbamoyl fluoride?
The IUPAC name of N-(2-bromoacetyl)-N-butylcarbamoyl fluoride (CID 57109196) is N-(2-bromoacetyl)-N-butylcarbamoyl fluoride.
What is the SMILES notation for N-(2-bromoacetyl)-N-butylcarbamoyl fluoride?
The canonical SMILES for N-(2-bromoacetyl)-N-butylcarbamoyl fluoride is CCCCN(C(=O)F)C(=O)CBr.
What is the InChIKey of N-(2-bromoacetyl)-N-butylcarbamoyl fluoride?
The InChIKey is BYWMPQJQOLZNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrFNO2/c1-2-3-4-10(7(9)12)6(11)5-8/h2-5H2,1H3.
What are the key properties of N-(2-bromoacetyl)-N-butylcarbamoyl fluoride?
N-(2-bromoacetyl)-N-butylcarbamoyl fluoride has a molecular weight of 240.07 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoacetyl)-N-butylcarbamoyl fluoride is sourced from PubChem (CID 57109196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).