3-bromo-4-fluoro-N-(6-iodohexyl)benzamide

C13H16BrFINO — CID 107956941

IUPAC3-bromo-4-fluoro-N-(6-iodohexyl)benzamide
SMILESO=C(NCCCCCCI)c1ccc(F)c(Br)c1
InChIInChI=1S/C13H16BrFINO/c14-11-9-10(5-6-12(11)15)13(18)17-8-4-2-1-3-7-16/h5-6,9H,1-4,7-8H2,(H,17,18)
InChIKeyBPCMBLMSLHBNFM-UHFFFAOYSA-N
MW428.08 g/mol
LogP4.31
Rot. Bonds7

About 3-bromo-4-fluoro-N-(6-iodohexyl)benzamide

3-bromo-4-fluoro-N-(6-iodohexyl)benzamide (PubChem CID 107956941) has the molecular formula C13H16BrFINO and a molecular weight of 428.08 g/mol. Its IUPAC name is 3-bromo-4-fluoro-N-(6-iodohexyl)benzamide.

Molecular Properties

Compound Name3-bromo-4-fluoro-N-(6-iodohexyl)benzamide
PubChem CID107956941
Molecular FormulaC13H16BrFINO
Molecular Weight428.08 g/mol
Exact Mass426.94
IUPAC Name3-bromo-4-fluoro-N-(6-iodohexyl)benzamide
SMILESO=C(NCCCCCCI)c1ccc(F)c(Br)c1
InChIInChI=1S/C13H16BrFINO/c14-11-9-10(5-6-12(11)15)13(18)17-8-4-2-1-3-7-16/h5-6,9H,1-4,7-8H2,(H,17,18)
InChIKeyBPCMBLMSLHBNFM-UHFFFAOYSA-N
XLogP4.31
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.08
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-chloro-N-(5-iodopentyl)benzamide
CID 107994465
3-bromo-4-fluoro-N-(5,5,5-trifluoropentyl)benzamide
CID 103839347
4-chloro-3-fluoro-N-(6-iodohexyl)benzamide
CID 107994492
N-(5-iodopentyl)-3,4-dimethylbenzamide
CID 107322453
4-iodo-N-(6-iodohexyl)benzamide
CID 107848472
2,3,4-trifluoro-N-(6-iodohexyl)benzamide
CID 107848024
4-chloro-2-fluoro-N-(6-iodohexyl)benzamide
CID 114008622
3-bromo-2-fluoro-N-(6-iodohexyl)benzamide
CID 114020519
4-bromo-3-fluoro-N-(5-methoxypentyl)benzamide
CID 113228456
3,4-difluoro-N-heptylbenzamide
CID 91717416
2,5-difluoro-N-(4-iodobutyl)benzamide
CID 106846072
3-bromo-N-(2-cyclohexylethyl)-4-fluorobenzamide
CID 107951613

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-fluoro-N-(6-iodohexyl)benzamide?
The IUPAC name of 3-bromo-4-fluoro-N-(6-iodohexyl)benzamide (CID 107956941) is 3-bromo-4-fluoro-N-(6-iodohexyl)benzamide.
What is the SMILES notation for 3-bromo-4-fluoro-N-(6-iodohexyl)benzamide?
The canonical SMILES for 3-bromo-4-fluoro-N-(6-iodohexyl)benzamide is O=C(NCCCCCCI)c1ccc(F)c(Br)c1.
What is the InChIKey of 3-bromo-4-fluoro-N-(6-iodohexyl)benzamide?
The InChIKey is BPCMBLMSLHBNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFINO/c14-11-9-10(5-6-12(11)15)13(18)17-8-4-2-1-3-7-16/h5-6,9H,1-4,7-8H2,(H,17,18).
What are the key properties of 3-bromo-4-fluoro-N-(6-iodohexyl)benzamide?
3-bromo-4-fluoro-N-(6-iodohexyl)benzamide has a molecular weight of 428.08 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-fluoro-N-(6-iodohexyl)benzamide is sourced from PubChem (CID 107956941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).