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

C18H12BrClF4INO — CID 162350095

IUPAC4-bromo-N-(2-chloro-6-fluorophenyl)-2-iodo-N-(4,4,4-trifluoro-3-methylbut-2-enyl)benzamide
SMILESCC(=CCN(C(=O)c1ccc(Br)cc1I)c1c(F)cccc1Cl)C(F)(F)F
InChIInChI=1S/C18H12BrClF4INO/c1-10(18(22,23)24)7-8-26(16-13(20)3-2-4-14(16)21)17(27)12-6-5-11(19)9-15(12)25/h2-7,9H,8H2,1H3
InChIKeyLTRYGRAYWICKQW-UHFFFAOYSA-N
MW576.55 g/mol
LogP7.00
Rot. Bonds4

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

4-bromo-N-(2-chloro-6-fluorophenyl)-2-iodo-N-(4,4,4-trifluoro-3-methylbut-2-enyl)benzamide (PubChem CID 162350095) has the molecular formula C18H12BrClF4INO and a molecular weight of 576.55 g/mol. Its IUPAC name is 4-bromo-N-(2-chloro-6-fluorophenyl)-2-iodo-N-(4,4,4-trifluoro-3-methylbut-2-enyl)benzamide.

Molecular Properties

Compound Name4-bromo-N-(2-chloro-6-fluorophenyl)-2-iodo-N-(4,4,4-trifluoro-3-methylbut-2-enyl)benzamide
PubChem CID162350095
Molecular FormulaC18H12BrClF4INO
Molecular Weight576.55 g/mol
Exact Mass574.88
IUPAC Name4-bromo-N-(2-chloro-6-fluorophenyl)-2-iodo-N-(4,4,4-trifluoro-3-methylbut-2-enyl)benzamide
SMILESCC(=CCN(C(=O)c1ccc(Br)cc1I)c1c(F)cccc1Cl)C(F)(F)F
InChIInChI=1S/C18H12BrClF4INO/c1-10(18(22,23)24)7-8-26(16-13(20)3-2-4-14(16)21)17(27)12-6-5-11(19)9-15(12)25/h2-7,9H,8H2,1H3
InChIKeyLTRYGRAYWICKQW-UHFFFAOYSA-N
XLogP7.00
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.55
LogP ≤ 57.00
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-(4,4,4-trifluoro-3-methylbut-2-enyl)benzamide?
The IUPAC name of 4-bromo-N-(2-chloro-6-fluorophenyl)-2-iodo-N-(4,4,4-trifluoro-3-methylbut-2-enyl)benzamide (CID 162350095) is 4-bromo-N-(2-chloro-6-fluorophenyl)-2-iodo-N-(4,4,4-trifluoro-3-methylbut-2-enyl)benzamide.
What is the SMILES notation for 4-bromo-N-(2-chloro-6-fluorophenyl)-2-iodo-N-(4,4,4-trifluoro-3-methylbut-2-enyl)benzamide?
The canonical SMILES for 4-bromo-N-(2-chloro-6-fluorophenyl)-2-iodo-N-(4,4,4-trifluoro-3-methylbut-2-enyl)benzamide is CC(=CCN(C(=O)c1ccc(Br)cc1I)c1c(F)cccc1Cl)C(F)(F)F.
What is the InChIKey of 4-bromo-N-(2-chloro-6-fluorophenyl)-2-iodo-N-(4,4,4-trifluoro-3-methylbut-2-enyl)benzamide?
The InChIKey is LTRYGRAYWICKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrClF4INO/c1-10(18(22,23)24)7-8-26(16-13(20)3-2-4-14(16)21)17(27)12-6-5-11(19)9-15(12)25/h2-7,9H,8H2,1H3.
What are the key properties of 4-bromo-N-(2-chloro-6-fluorophenyl)-2-iodo-N-(4,4,4-trifluoro-3-methylbut-2-enyl)benzamide?
4-bromo-N-(2-chloro-6-fluorophenyl)-2-iodo-N-(4,4,4-trifluoro-3-methylbut-2-enyl)benzamide has a molecular weight of 576.55 g/mol, XLogP of 7.00, 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-(4,4,4-trifluoro-3-methylbut-2-enyl)benzamide is sourced from PubChem (CID 162350095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).