1-[(E)-4-(3-bromo-4-tert-butylsulfanylphenyl)-1,1,1-trifluorobut-2-en-2-yl]-3,5-dichlorobenzene

C20H18BrCl2F3S — CID 89188928

IUPAC1-[(E)-4-(3-bromo-4-tert-butylsulfanylphenyl)-1,1,1-trifluorobut-2-en-2-yl]-3,5-dichlorobenzene
SMILESCC(C)(C)Sc1ccc(C/C=C(\c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1Br
InChIInChI=1S/C20H18BrCl2F3S/c1-19(2,3)27-18-7-5-12(8-17(18)21)4-6-16(20(24,25)26)13-9-14(22)11-15(23)10-13/h5-11H,4H2,1-3H3/b16-6+
InChIKeyQKYWAWFEIOSZNU-OMCISZLKSA-N
MW498.24 g/mol
LogP8.83
Rot. Bonds4

About 1-[(E)-4-(3-bromo-4-tert-butylsulfanylphenyl)-1,1,1-trifluorobut-2-en-2-yl]-3,5-dichlorobenzene

1-[(E)-4-(3-bromo-4-tert-butylsulfanylphenyl)-1,1,1-trifluorobut-2-en-2-yl]-3,5-dichlorobenzene (PubChem CID 89188928) has the molecular formula C20H18BrCl2F3S and a molecular weight of 498.24 g/mol. Its IUPAC name is 1-[(E)-4-(3-bromo-4-tert-butylsulfanylphenyl)-1,1,1-trifluorobut-2-en-2-yl]-3,5-dichlorobenzene.

Molecular Properties

Compound Name1-[(E)-4-(3-bromo-4-tert-butylsulfanylphenyl)-1,1,1-trifluorobut-2-en-2-yl]-3,5-dichlorobenzene
PubChem CID89188928
Molecular FormulaC20H18BrCl2F3S
Molecular Weight498.24 g/mol
Exact Mass495.96
IUPAC Name1-[(E)-4-(3-bromo-4-tert-butylsulfanylphenyl)-1,1,1-trifluorobut-2-en-2-yl]-3,5-dichlorobenzene
SMILESCC(C)(C)Sc1ccc(C/C=C(\c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1Br
InChIInChI=1S/C20H18BrCl2F3S/c1-19(2,3)27-18-7-5-12(8-17(18)21)4-6-16(20(24,25)26)13-9-14(22)11-15(23)10-13/h5-11H,4H2,1-3H3/b16-6+
InChIKeyQKYWAWFEIOSZNU-OMCISZLKSA-N
XLogP8.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.24
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-(3-bromo-4-tert-butylsulfanylphenyl)-1,1,1-trifluorobut-2-en-2-yl]-3,5-dichlorobenzene?
The IUPAC name of 1-[(E)-4-(3-bromo-4-tert-butylsulfanylphenyl)-1,1,1-trifluorobut-2-en-2-yl]-3,5-dichlorobenzene (CID 89188928) is 1-[(E)-4-(3-bromo-4-tert-butylsulfanylphenyl)-1,1,1-trifluorobut-2-en-2-yl]-3,5-dichlorobenzene.
What is the SMILES notation for 1-[(E)-4-(3-bromo-4-tert-butylsulfanylphenyl)-1,1,1-trifluorobut-2-en-2-yl]-3,5-dichlorobenzene?
The canonical SMILES for 1-[(E)-4-(3-bromo-4-tert-butylsulfanylphenyl)-1,1,1-trifluorobut-2-en-2-yl]-3,5-dichlorobenzene is CC(C)(C)Sc1ccc(C/C=C(\c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1Br.
What is the InChIKey of 1-[(E)-4-(3-bromo-4-tert-butylsulfanylphenyl)-1,1,1-trifluorobut-2-en-2-yl]-3,5-dichlorobenzene?
The InChIKey is QKYWAWFEIOSZNU-OMCISZLKSA-N. The full InChI is InChI=1S/C20H18BrCl2F3S/c1-19(2,3)27-18-7-5-12(8-17(18)21)4-6-16(20(24,25)26)13-9-14(22)11-15(23)10-13/h5-11H,4H2,1-3H3/b16-6+.
What are the key properties of 1-[(E)-4-(3-bromo-4-tert-butylsulfanylphenyl)-1,1,1-trifluorobut-2-en-2-yl]-3,5-dichlorobenzene?
1-[(E)-4-(3-bromo-4-tert-butylsulfanylphenyl)-1,1,1-trifluorobut-2-en-2-yl]-3,5-dichlorobenzene has a molecular weight of 498.24 g/mol, XLogP of 8.83, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-(3-bromo-4-tert-butylsulfanylphenyl)-1,1,1-trifluorobut-2-en-2-yl]-3,5-dichlorobenzene is sourced from PubChem (CID 89188928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).