4-bromo-1-[(2S)-3-[(S)-tert-butylsulfinyl]-1,1,1-trifluoropropan-2-yl]-2-chlorobenzene

C13H15BrClF3OS — CID 148990199

IUPAC4-bromo-1-[(2S)-3-[(S)-tert-butylsulfinyl]-1,1,1-trifluoropropan-2-yl]-2-chlorobenzene
SMILESCC(C)(C)[S@@](=O)C[C@@H](c1ccc(Br)cc1Cl)C(F)(F)F
InChIInChI=1S/C13H15BrClF3OS/c1-12(2,3)20(19)7-10(13(16,17)18)9-5-4-8(14)6-11(9)15/h4-6,10H,7H2,1-3H3/t10-,20-/m0/s1
InChIKeyPXOCFVXAXUULSO-FVINQWEUSA-N
MW391.68 g/mol
LogP5.30
Rot. Bonds3

About 4-bromo-1-[(2S)-3-[(S)-tert-butylsulfinyl]-1,1,1-trifluoropropan-2-yl]-2-chlorobenzene

4-bromo-1-[(2S)-3-[(S)-tert-butylsulfinyl]-1,1,1-trifluoropropan-2-yl]-2-chlorobenzene (PubChem CID 148990199) has the molecular formula C13H15BrClF3OS and a molecular weight of 391.68 g/mol. Its IUPAC name is 4-bromo-1-[(2S)-3-[(S)-tert-butylsulfinyl]-1,1,1-trifluoropropan-2-yl]-2-chlorobenzene.

Molecular Properties

Compound Name4-bromo-1-[(2S)-3-[(S)-tert-butylsulfinyl]-1,1,1-trifluoropropan-2-yl]-2-chlorobenzene
PubChem CID148990199
Molecular FormulaC13H15BrClF3OS
Molecular Weight391.68 g/mol
Exact Mass389.97
IUPAC Name4-bromo-1-[(2S)-3-[(S)-tert-butylsulfinyl]-1,1,1-trifluoropropan-2-yl]-2-chlorobenzene
SMILESCC(C)(C)[S@@](=O)C[C@@H](c1ccc(Br)cc1Cl)C(F)(F)F
InChIInChI=1S/C13H15BrClF3OS/c1-12(2,3)20(19)7-10(13(16,17)18)9-5-4-8(14)6-11(9)15/h4-6,10H,7H2,1-3H3/t10-,20-/m0/s1
InChIKeyPXOCFVXAXUULSO-FVINQWEUSA-N
XLogP5.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.68
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(2S)-3-[(S)-tert-butylsulfinyl]-1,1,1-trifluoropropan-2-yl]-2-chlorobenzene?
The IUPAC name of 4-bromo-1-[(2S)-3-[(S)-tert-butylsulfinyl]-1,1,1-trifluoropropan-2-yl]-2-chlorobenzene (CID 148990199) is 4-bromo-1-[(2S)-3-[(S)-tert-butylsulfinyl]-1,1,1-trifluoropropan-2-yl]-2-chlorobenzene.
What is the SMILES notation for 4-bromo-1-[(2S)-3-[(S)-tert-butylsulfinyl]-1,1,1-trifluoropropan-2-yl]-2-chlorobenzene?
The canonical SMILES for 4-bromo-1-[(2S)-3-[(S)-tert-butylsulfinyl]-1,1,1-trifluoropropan-2-yl]-2-chlorobenzene is CC(C)(C)[S@@](=O)C[C@@H](c1ccc(Br)cc1Cl)C(F)(F)F.
What is the InChIKey of 4-bromo-1-[(2S)-3-[(S)-tert-butylsulfinyl]-1,1,1-trifluoropropan-2-yl]-2-chlorobenzene?
The InChIKey is PXOCFVXAXUULSO-FVINQWEUSA-N. The full InChI is InChI=1S/C13H15BrClF3OS/c1-12(2,3)20(19)7-10(13(16,17)18)9-5-4-8(14)6-11(9)15/h4-6,10H,7H2,1-3H3/t10-,20-/m0/s1.
What are the key properties of 4-bromo-1-[(2S)-3-[(S)-tert-butylsulfinyl]-1,1,1-trifluoropropan-2-yl]-2-chlorobenzene?
4-bromo-1-[(2S)-3-[(S)-tert-butylsulfinyl]-1,1,1-trifluoropropan-2-yl]-2-chlorobenzene has a molecular weight of 391.68 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(2S)-3-[(S)-tert-butylsulfinyl]-1,1,1-trifluoropropan-2-yl]-2-chlorobenzene is sourced from PubChem (CID 148990199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).