1-bromo-4-[(E)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]benzene

C16H11Br2F3S — CID 101381819

IUPAC1-bromo-4-[(E)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]benzene
SMILESFC(F)(F)/C(=C(\CBr)Sc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C16H11Br2F3S/c17-10-14(22-13-4-2-1-3-5-13)15(16(19,20)21)11-6-8-12(18)9-7-11/h1-9H,10H2/b15-14+
InChIKeyGQKLDEMGUKRIBL-CCEZHUSRSA-N
MW452.13 g/mol
LogP6.91
Rot. Bonds4

About 1-bromo-4-[(E)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]benzene

1-bromo-4-[(E)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]benzene (PubChem CID 101381819) has the molecular formula C16H11Br2F3S and a molecular weight of 452.13 g/mol. Its IUPAC name is 1-bromo-4-[(E)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]benzene.

Molecular Properties

Compound Name1-bromo-4-[(E)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]benzene
PubChem CID101381819
Molecular FormulaC16H11Br2F3S
Molecular Weight452.13 g/mol
Exact Mass449.89
IUPAC Name1-bromo-4-[(E)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]benzene
SMILESFC(F)(F)/C(=C(\CBr)Sc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C16H11Br2F3S/c17-10-14(22-13-4-2-1-3-5-13)15(16(19,20)21)11-6-8-12(18)9-7-11/h1-9H,10H2/b15-14+
InChIKeyGQKLDEMGUKRIBL-CCEZHUSRSA-N
XLogP6.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.13
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[(E)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]benzene?
The IUPAC name of 1-bromo-4-[(E)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]benzene (CID 101381819) is 1-bromo-4-[(E)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]benzene.
What is the SMILES notation for 1-bromo-4-[(E)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]benzene?
The canonical SMILES for 1-bromo-4-[(E)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]benzene is FC(F)(F)/C(=C(\CBr)Sc1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-[(E)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]benzene?
The InChIKey is GQKLDEMGUKRIBL-CCEZHUSRSA-N. The full InChI is InChI=1S/C16H11Br2F3S/c17-10-14(22-13-4-2-1-3-5-13)15(16(19,20)21)11-6-8-12(18)9-7-11/h1-9H,10H2/b15-14+.
What are the key properties of 1-bromo-4-[(E)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]benzene?
1-bromo-4-[(E)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]benzene has a molecular weight of 452.13 g/mol, XLogP of 6.91, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[(E)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]benzene is sourced from PubChem (CID 101381819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).