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

C21H14BrCl3F5NO — CID 90226989

IUPAC2-bromo-N-[1-(difluoromethyl)cyclopropyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
SMILESO=C(NC1(C(F)F)CC1)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br
InChIInChI=1S/C21H14BrCl3F5NO/c22-14-7-10(1-3-12(14)18(32)31-20(5-6-20)19(26)27)2-4-13(21(28,29)30)11-8-15(23)17(25)16(24)9-11/h1-4,7-9,13,19H,5-6H2,(H,31,32)/b4-2+
InChIKeyCDTJJBFOCZAROM-DUXPYHPUSA-N
MW577.60 g/mol
LogP8.30
Rot. Bonds6

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

2-bromo-N-[1-(difluoromethyl)cyclopropyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (PubChem CID 90226989) has the molecular formula C21H14BrCl3F5NO and a molecular weight of 577.60 g/mol. Its IUPAC name is 2-bromo-N-[1-(difluoromethyl)cyclopropyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[1-(difluoromethyl)cyclopropyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
PubChem CID90226989
Molecular FormulaC21H14BrCl3F5NO
Molecular Weight577.60 g/mol
Exact Mass574.92
IUPAC Name2-bromo-N-[1-(difluoromethyl)cyclopropyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
SMILESO=C(NC1(C(F)F)CC1)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br
InChIInChI=1S/C21H14BrCl3F5NO/c22-14-7-10(1-3-12(14)18(32)31-20(5-6-20)19(26)27)2-4-13(21(28,29)30)11-8-15(23)17(25)16(24)9-11/h1-4,7-9,13,19H,5-6H2,(H,31,32)/b4-2+
InChIKeyCDTJJBFOCZAROM-DUXPYHPUSA-N
XLogP8.30
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.60
LogP ≤ 58.30
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-(difluoromethyl)cyclopropyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The IUPAC name of 2-bromo-N-[1-(difluoromethyl)cyclopropyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (CID 90226989) is 2-bromo-N-[1-(difluoromethyl)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-(difluoromethyl)cyclopropyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The canonical SMILES for 2-bromo-N-[1-(difluoromethyl)cyclopropyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is O=C(NC1(C(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-(difluoromethyl)cyclopropyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The InChIKey is CDTJJBFOCZAROM-DUXPYHPUSA-N. The full InChI is InChI=1S/C21H14BrCl3F5NO/c22-14-7-10(1-3-12(14)18(32)31-20(5-6-20)19(26)27)2-4-13(21(28,29)30)11-8-15(23)17(25)16(24)9-11/h1-4,7-9,13,19H,5-6H2,(H,31,32)/b4-2+.
What are the key properties of 2-bromo-N-[1-(difluoromethyl)cyclopropyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
2-bromo-N-[1-(difluoromethyl)cyclopropyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide has a molecular weight of 577.60 g/mol, XLogP of 8.30, 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-(difluoromethyl)cyclopropyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is sourced from PubChem (CID 90226989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).