4-bromo-N-(2-chloro-6-fluorophenyl)-2-iodo-N-(3-methylbut-2-enyl)benzamide

C18H15BrClFINO — CID 162350143

IUPAC4-bromo-N-(2-chloro-6-fluorophenyl)-2-iodo-N-(3-methylbut-2-enyl)benzamide
SMILESCC(C)=CCN(C(=O)c1ccc(Br)cc1I)c1c(F)cccc1Cl
InChIInChI=1S/C18H15BrClFINO/c1-11(2)8-9-23(17-14(20)4-3-5-15(17)21)18(24)13-7-6-12(19)10-16(13)22/h3-8,10H,9H2,1-2H3
InChIKeyDSYISNPTBYTLBB-UHFFFAOYSA-N
MW522.58 g/mol
LogP6.46
Rot. Bonds4

About 4-bromo-N-(2-chloro-6-fluorophenyl)-2-iodo-N-(3-methylbut-2-enyl)benzamide

4-bromo-N-(2-chloro-6-fluorophenyl)-2-iodo-N-(3-methylbut-2-enyl)benzamide (PubChem CID 162350143) has the molecular formula C18H15BrClFINO and a molecular weight of 522.58 g/mol. Its IUPAC name is 4-bromo-N-(2-chloro-6-fluorophenyl)-2-iodo-N-(3-methylbut-2-enyl)benzamide.

Molecular Properties

Compound Name4-bromo-N-(2-chloro-6-fluorophenyl)-2-iodo-N-(3-methylbut-2-enyl)benzamide
PubChem CID162350143
Molecular FormulaC18H15BrClFINO
Molecular Weight522.58 g/mol
Exact Mass520.91
IUPAC Name4-bromo-N-(2-chloro-6-fluorophenyl)-2-iodo-N-(3-methylbut-2-enyl)benzamide
SMILESCC(C)=CCN(C(=O)c1ccc(Br)cc1I)c1c(F)cccc1Cl
InChIInChI=1S/C18H15BrClFINO/c1-11(2)8-9-23(17-14(20)4-3-5-15(17)21)18(24)13-7-6-12(19)10-16(13)22/h3-8,10H,9H2,1-2H3
InChIKeyDSYISNPTBYTLBB-UHFFFAOYSA-N
XLogP6.46
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.58
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-chloro-6-fluorophenyl)-2-iodo-N-(3-methylbut-2-enyl)benzamide?
The IUPAC name of 4-bromo-N-(2-chloro-6-fluorophenyl)-2-iodo-N-(3-methylbut-2-enyl)benzamide (CID 162350143) is 4-bromo-N-(2-chloro-6-fluorophenyl)-2-iodo-N-(3-methylbut-2-enyl)benzamide.
What is the SMILES notation for 4-bromo-N-(2-chloro-6-fluorophenyl)-2-iodo-N-(3-methylbut-2-enyl)benzamide?
The canonical SMILES for 4-bromo-N-(2-chloro-6-fluorophenyl)-2-iodo-N-(3-methylbut-2-enyl)benzamide is CC(C)=CCN(C(=O)c1ccc(Br)cc1I)c1c(F)cccc1Cl.
What is the InChIKey of 4-bromo-N-(2-chloro-6-fluorophenyl)-2-iodo-N-(3-methylbut-2-enyl)benzamide?
The InChIKey is DSYISNPTBYTLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrClFINO/c1-11(2)8-9-23(17-14(20)4-3-5-15(17)21)18(24)13-7-6-12(19)10-16(13)22/h3-8,10H,9H2,1-2H3.
What are the key properties of 4-bromo-N-(2-chloro-6-fluorophenyl)-2-iodo-N-(3-methylbut-2-enyl)benzamide?
4-bromo-N-(2-chloro-6-fluorophenyl)-2-iodo-N-(3-methylbut-2-enyl)benzamide has a molecular weight of 522.58 g/mol, XLogP of 6.46, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-chloro-6-fluorophenyl)-2-iodo-N-(3-methylbut-2-enyl)benzamide is sourced from PubChem (CID 162350143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).