1-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-2,3,4-trifluorobenzene

C17H11BrF6 — CID 134217727

IUPAC1-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-2,3,4-trifluorobenzene
SMILESCc1ccc(/C=C/C(c2ccc(F)c(F)c2F)C(F)(F)F)cc1Br
InChIInChI=1S/C17H11BrF6/c1-9-2-3-10(8-13(9)18)4-6-12(17(22,23)24)11-5-7-14(19)16(21)15(11)20/h2-8,12H,1H3/b6-4+
InChIKeyDXKSBHRJIFHWIW-GQCTYLIASA-N
MW409.17 g/mol
LogP6.53
Rot. Bonds3

About 1-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-2,3,4-trifluorobenzene

1-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-2,3,4-trifluorobenzene (PubChem CID 134217727) has the molecular formula C17H11BrF6 and a molecular weight of 409.17 g/mol. Its IUPAC name is 1-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-2,3,4-trifluorobenzene.

Molecular Properties

Compound Name1-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-2,3,4-trifluorobenzene
PubChem CID134217727
Molecular FormulaC17H11BrF6
Molecular Weight409.17 g/mol
Exact Mass407.99
IUPAC Name1-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-2,3,4-trifluorobenzene
SMILESCc1ccc(/C=C/C(c2ccc(F)c(F)c2F)C(F)(F)F)cc1Br
InChIInChI=1S/C17H11BrF6/c1-9-2-3-10(8-13(9)18)4-6-12(17(22,23)24)11-5-7-14(19)16(21)15(11)20/h2-8,12H,1H3/b6-4+
InChIKeyDXKSBHRJIFHWIW-GQCTYLIASA-N
XLogP6.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.17
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 1-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-2,3,4-trifluorobenzene?
The IUPAC name of 1-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-2,3,4-trifluorobenzene (CID 134217727) is 1-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-2,3,4-trifluorobenzene.
What is the SMILES notation for 1-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-2,3,4-trifluorobenzene?
The canonical SMILES for 1-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-2,3,4-trifluorobenzene is Cc1ccc(/C=C/C(c2ccc(F)c(F)c2F)C(F)(F)F)cc1Br.
What is the InChIKey of 1-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-2,3,4-trifluorobenzene?
The InChIKey is DXKSBHRJIFHWIW-GQCTYLIASA-N. The full InChI is InChI=1S/C17H11BrF6/c1-9-2-3-10(8-13(9)18)4-6-12(17(22,23)24)11-5-7-14(19)16(21)15(11)20/h2-8,12H,1H3/b6-4+.
What are the key properties of 1-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-2,3,4-trifluorobenzene?
1-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-2,3,4-trifluorobenzene has a molecular weight of 409.17 g/mol, XLogP of 6.53, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-2,3,4-trifluorobenzene is sourced from PubChem (CID 134217727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).