5-bromo-N-(4-cyanobutyl)-2-fluorobenzamide

C12H12BrFN2O — CID 63284457

IUPAC5-bromo-N-(4-cyanobutyl)-2-fluorobenzamide
SMILESN#CCCCCNC(=O)c1cc(Br)ccc1F
InChIInChI=1S/C12H12BrFN2O/c13-9-4-5-11(14)10(8-9)12(17)16-7-3-1-2-6-15/h4-5,8H,1-3,7H2,(H,16,17)
InChIKeyQEABECKYZWNNDO-UHFFFAOYSA-N
MW299.14 g/mol
LogP3.01
Rot. Bonds5

About 5-bromo-N-(4-cyanobutyl)-2-fluorobenzamide

5-bromo-N-(4-cyanobutyl)-2-fluorobenzamide (PubChem CID 63284457) has the molecular formula C12H12BrFN2O and a molecular weight of 299.14 g/mol. Its IUPAC name is 5-bromo-N-(4-cyanobutyl)-2-fluorobenzamide.

Molecular Properties

Compound Name5-bromo-N-(4-cyanobutyl)-2-fluorobenzamide
PubChem CID63284457
Molecular FormulaC12H12BrFN2O
Molecular Weight299.14 g/mol
Exact Mass298.01
IUPAC Name5-bromo-N-(4-cyanobutyl)-2-fluorobenzamide
SMILESN#CCCCCNC(=O)c1cc(Br)ccc1F
InChIInChI=1S/C12H12BrFN2O/c13-9-4-5-11(14)10(8-9)12(17)16-7-3-1-2-6-15/h4-5,8H,1-3,7H2,(H,16,17)
InChIKeyQEABECKYZWNNDO-UHFFFAOYSA-N
XLogP3.01
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.14
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-(4-cyanobutyl)-2-methylbenzamide
CID 65307660
N-(4-cyanobutyl)-2,3,4-trifluorobenzamide
CID 79749440
5-bromo-2-fluoro-N-(7-methyloctyl)benzamide
CID 63525308
N-(4-cyanobutyl)-3,4-difluorobenzamide
CID 63284826
N-(4-amino-4-hydroxyiminobutyl)-5-bromo-2-fluorobenzamide
CID 76947494
N-(3-amino-3-oxopropyl)-5-bromo-2-fluorobenzamide
CID 43553754
4-(5-bromo-2-fluorophenyl)-4-oxobutanenitrile
CID 43608246
N-(3-cyanopropyl)-2,4-difluorobenzamide
CID 62667575
5-bromo-N-(1-cyanopropan-2-yl)-2-fluorobenzamide
CID 55135191
5-bromo-2-fluoro-N-[2-(2-fluorophenyl)ethyl]benzamide
CID 24694264
5-bromo-2-fluoro-N-[2-(2-hydroxypropylamino)ethyl]benzamide
CID 104593777
4-bromo-2-fluoro-N-(4-hydroxybutyl)benzamide
CID 106842307

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(4-cyanobutyl)-2-fluorobenzamide?
The IUPAC name of 5-bromo-N-(4-cyanobutyl)-2-fluorobenzamide (CID 63284457) is 5-bromo-N-(4-cyanobutyl)-2-fluorobenzamide.
What is the SMILES notation for 5-bromo-N-(4-cyanobutyl)-2-fluorobenzamide?
The canonical SMILES for 5-bromo-N-(4-cyanobutyl)-2-fluorobenzamide is N#CCCCCNC(=O)c1cc(Br)ccc1F.
What is the InChIKey of 5-bromo-N-(4-cyanobutyl)-2-fluorobenzamide?
The InChIKey is QEABECKYZWNNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN2O/c13-9-4-5-11(14)10(8-9)12(17)16-7-3-1-2-6-15/h4-5,8H,1-3,7H2,(H,16,17).
What are the key properties of 5-bromo-N-(4-cyanobutyl)-2-fluorobenzamide?
5-bromo-N-(4-cyanobutyl)-2-fluorobenzamide has a molecular weight of 299.14 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(4-cyanobutyl)-2-fluorobenzamide is sourced from PubChem (CID 63284457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).