3-bromo-N-(2-chlorobutyl)-2-fluorobenzamide

C11H12BrClFNO — CID 107956821

IUPAC3-bromo-N-(2-chlorobutyl)-2-fluorobenzamide
SMILESCCC(Cl)CNC(=O)c1cccc(Br)c1F
InChIInChI=1S/C11H12BrClFNO/c1-2-7(13)6-15-11(16)8-4-3-5-9(12)10(8)14/h3-5,7H,2,6H2,1H3,(H,15,16)
InChIKeyDKKNOGJFIBHCEO-UHFFFAOYSA-N
MW308.58 g/mol
LogP3.34
Rot. Bonds4

About 3-bromo-N-(2-chlorobutyl)-2-fluorobenzamide

3-bromo-N-(2-chlorobutyl)-2-fluorobenzamide (PubChem CID 107956821) has the molecular formula C11H12BrClFNO and a molecular weight of 308.58 g/mol. Its IUPAC name is 3-bromo-N-(2-chlorobutyl)-2-fluorobenzamide.

Molecular Properties

Compound Name3-bromo-N-(2-chlorobutyl)-2-fluorobenzamide
PubChem CID107956821
Molecular FormulaC11H12BrClFNO
Molecular Weight308.58 g/mol
Exact Mass306.98
IUPAC Name3-bromo-N-(2-chlorobutyl)-2-fluorobenzamide
SMILESCCC(Cl)CNC(=O)c1cccc(Br)c1F
InChIInChI=1S/C11H12BrClFNO/c1-2-7(13)6-15-11(16)8-4-3-5-9(12)10(8)14/h3-5,7H,2,6H2,1H3,(H,15,16)
InChIKeyDKKNOGJFIBHCEO-UHFFFAOYSA-N
XLogP3.34
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.58
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-(2-chloro-2-cyclopropylethyl)-2-fluorobenzamide
CID 107956692
2,5-dibromo-N-(2-chlorobutyl)benzamide
CID 114375877
3-bromo-N-butyl-2-fluorobenzamide
CID 106544046
3-bromo-N-(2-cyclopropylpropyl)-2-fluorobenzamide
CID 106544356
3-bromo-2-fluoro-N-(2-hydroxy-2-methylpropyl)benzamide
CID 106548063
N-(1-aminobutan-2-yl)-3-bromo-2-fluorobenzamide
CID 107956165
3-bromo-N-[1-(4-chlorophenyl)propyl]-2-fluorobenzamide
CID 107951914
3-bromo-N-ethoxy-2-fluorobenzamide
CID 106547791
2-bromo-N-(2-chloro-3-methoxypropyl)benzamide
CID 114298631
5-bromo-N-(2-chlorobutyl)-2-hydroxybenzamide
CID 107730482
3-bromo-N-[(5-ethylthiophen-2-yl)methyl]-2-fluorobenzamide
CID 106544261
2-bromo-N-(2-chloro-3-ethylpentyl)-3-fluorobenzamide
CID 106287681

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-chlorobutyl)-2-fluorobenzamide?
The IUPAC name of 3-bromo-N-(2-chlorobutyl)-2-fluorobenzamide (CID 107956821) is 3-bromo-N-(2-chlorobutyl)-2-fluorobenzamide.
What is the SMILES notation for 3-bromo-N-(2-chlorobutyl)-2-fluorobenzamide?
The canonical SMILES for 3-bromo-N-(2-chlorobutyl)-2-fluorobenzamide is CCC(Cl)CNC(=O)c1cccc(Br)c1F.
What is the InChIKey of 3-bromo-N-(2-chlorobutyl)-2-fluorobenzamide?
The InChIKey is DKKNOGJFIBHCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClFNO/c1-2-7(13)6-15-11(16)8-4-3-5-9(12)10(8)14/h3-5,7H,2,6H2,1H3,(H,15,16).
What are the key properties of 3-bromo-N-(2-chlorobutyl)-2-fluorobenzamide?
3-bromo-N-(2-chlorobutyl)-2-fluorobenzamide has a molecular weight of 308.58 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-chlorobutyl)-2-fluorobenzamide is sourced from PubChem (CID 107956821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).