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

C18H12BrClF4INO — CID 155046606

IUPAC4-bromo-N-(2-chloro-6-fluorophenyl)-2-iodo-N-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]benzamide
SMILESC/C(=C\CN(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/b10-7+
InChIKeyLTRYGRAYWICKQW-JXMROGBWSA-N
MW576.55 g/mol
LogP7.00
Rot. Bonds4

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

4-bromo-N-(2-chloro-6-fluorophenyl)-2-iodo-N-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]benzamide (PubChem CID 155046606) 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-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-(2-chloro-6-fluorophenyl)-2-iodo-N-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]benzamide
PubChem CID155046606
Molecular FormulaC18H12BrClF4INO
Molecular Weight576.55 g/mol
Exact Mass574.88
IUPAC Name4-bromo-N-(2-chloro-6-fluorophenyl)-2-iodo-N-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]benzamide
SMILESC/C(=C\CN(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/b10-7+
InChIKeyLTRYGRAYWICKQW-JXMROGBWSA-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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Related Compounds

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N-(4-bromophenyl)-2-chloro-6-fluoro-N-methylbenzamide
CID 145696398
6-Bromo-2-(2-chloro-6-fluorophenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)-3,4-dihydroisoquinolin-1-one
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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-chloro-6-fluorophenyl)-2-iodo-N-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]benzamide?
The IUPAC name of 4-bromo-N-(2-chloro-6-fluorophenyl)-2-iodo-N-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]benzamide (CID 155046606) is 4-bromo-N-(2-chloro-6-fluorophenyl)-2-iodo-N-[(E)-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-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]benzamide?
The canonical SMILES for 4-bromo-N-(2-chloro-6-fluorophenyl)-2-iodo-N-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]benzamide is C/C(=C\CN(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-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]benzamide?
The InChIKey is LTRYGRAYWICKQW-JXMROGBWSA-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/b10-7+.
What are the key properties of 4-bromo-N-(2-chloro-6-fluorophenyl)-2-iodo-N-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]benzamide?
4-bromo-N-(2-chloro-6-fluorophenyl)-2-iodo-N-[(E)-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-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]benzamide is sourced from PubChem (CID 155046606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).