2-bromo-N-[1-(2,2,2-trifluoroethyl)cyclopropyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide

C22H15BrCl3F6NO — CID 90226996

IUPAC2-bromo-N-[1-(2,2,2-trifluoroethyl)cyclopropyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
SMILESO=C(NC1(CC(F)(F)F)CC1)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br
InChIInChI=1S/C22H15BrCl3F6NO/c23-15-7-11(1-3-13(15)19(34)33-20(5-6-20)10-21(27,28)29)2-4-14(22(30,31)32)12-8-16(24)18(26)17(25)9-12/h1-4,7-9,14H,5-6,10H2,(H,33,34)/b4-2+
InChIKeyANLREYAYNHMUMH-DUXPYHPUSA-N
MW609.62 g/mol
LogP8.98
Rot. Bonds6

About 2-bromo-N-[1-(2,2,2-trifluoroethyl)cyclopropyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide

2-bromo-N-[1-(2,2,2-trifluoroethyl)cyclopropyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (PubChem CID 90226996) has the molecular formula C22H15BrCl3F6NO and a molecular weight of 609.62 g/mol. Its IUPAC name is 2-bromo-N-[1-(2,2,2-trifluoroethyl)cyclopropyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[1-(2,2,2-trifluoroethyl)cyclopropyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
PubChem CID90226996
Molecular FormulaC22H15BrCl3F6NO
Molecular Weight609.62 g/mol
Exact Mass606.93
IUPAC Name2-bromo-N-[1-(2,2,2-trifluoroethyl)cyclopropyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
SMILESO=C(NC1(CC(F)(F)F)CC1)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br
InChIInChI=1S/C22H15BrCl3F6NO/c23-15-7-11(1-3-13(15)19(34)33-20(5-6-20)10-21(27,28)29)2-4-14(22(30,31)32)12-8-16(24)18(26)17(25)9-12/h1-4,7-9,14H,5-6,10H2,(H,33,34)/b4-2+
InChIKeyANLREYAYNHMUMH-DUXPYHPUSA-N
XLogP8.98
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.62
LogP ≤ 58.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-(2,2,2-trifluoroethyl)cyclopropyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The IUPAC name of 2-bromo-N-[1-(2,2,2-trifluoroethyl)cyclopropyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (CID 90226996) is 2-bromo-N-[1-(2,2,2-trifluoroethyl)cyclopropyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.
What is the SMILES notation for 2-bromo-N-[1-(2,2,2-trifluoroethyl)cyclopropyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The canonical SMILES for 2-bromo-N-[1-(2,2,2-trifluoroethyl)cyclopropyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is O=C(NC1(CC(F)(F)F)CC1)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br.
What is the InChIKey of 2-bromo-N-[1-(2,2,2-trifluoroethyl)cyclopropyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The InChIKey is ANLREYAYNHMUMH-DUXPYHPUSA-N. The full InChI is InChI=1S/C22H15BrCl3F6NO/c23-15-7-11(1-3-13(15)19(34)33-20(5-6-20)10-21(27,28)29)2-4-14(22(30,31)32)12-8-16(24)18(26)17(25)9-12/h1-4,7-9,14H,5-6,10H2,(H,33,34)/b4-2+.
What are the key properties of 2-bromo-N-[1-(2,2,2-trifluoroethyl)cyclopropyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
2-bromo-N-[1-(2,2,2-trifluoroethyl)cyclopropyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide has a molecular weight of 609.62 g/mol, XLogP of 8.98, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-(2,2,2-trifluoroethyl)cyclopropyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is sourced from PubChem (CID 90226996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).