1-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-3-iodo-5-(trifluoromethylsulfinyl)benzene

C10H3BrF9IOS — CID 141289655

IUPAC1-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-3-iodo-5-(trifluoromethylsulfinyl)benzene
SMILESO=S(c1cc(I)cc(C(F)(C(F)(F)F)C(F)(F)Br)c1)C(F)(F)F
InChIInChI=1S/C10H3BrF9IOS/c11-8(13,14)7(12,9(15,16)17)4-1-5(21)3-6(2-4)23(22)10(18,19)20/h1-3H
InChIKeyAWRTTZYTWKNUKJ-UHFFFAOYSA-N
MW548.99 g/mol
LogP5.63
Rot. Bonds3

About 1-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-3-iodo-5-(trifluoromethylsulfinyl)benzene

1-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-3-iodo-5-(trifluoromethylsulfinyl)benzene (PubChem CID 141289655) has the molecular formula C10H3BrF9IOS and a molecular weight of 548.99 g/mol. Its IUPAC name is 1-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-3-iodo-5-(trifluoromethylsulfinyl)benzene.

Molecular Properties

Compound Name1-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-3-iodo-5-(trifluoromethylsulfinyl)benzene
PubChem CID141289655
Molecular FormulaC10H3BrF9IOS
Molecular Weight548.99 g/mol
Exact Mass547.80
IUPAC Name1-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-3-iodo-5-(trifluoromethylsulfinyl)benzene
SMILESO=S(c1cc(I)cc(C(F)(C(F)(F)F)C(F)(F)Br)c1)C(F)(F)F
InChIInChI=1S/C10H3BrF9IOS/c11-8(13,14)7(12,9(15,16)17)4-1-5(21)3-6(2-4)23(22)10(18,19)20/h1-3H
InChIKeyAWRTTZYTWKNUKJ-UHFFFAOYSA-N
XLogP5.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.99
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-3-iodo-5-(trifluoromethylsulfinyl)benzene?
The IUPAC name of 1-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-3-iodo-5-(trifluoromethylsulfinyl)benzene (CID 141289655) is 1-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-3-iodo-5-(trifluoromethylsulfinyl)benzene.
What is the SMILES notation for 1-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-3-iodo-5-(trifluoromethylsulfinyl)benzene?
The canonical SMILES for 1-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-3-iodo-5-(trifluoromethylsulfinyl)benzene is O=S(c1cc(I)cc(C(F)(C(F)(F)F)C(F)(F)Br)c1)C(F)(F)F.
What is the InChIKey of 1-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-3-iodo-5-(trifluoromethylsulfinyl)benzene?
The InChIKey is AWRTTZYTWKNUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H3BrF9IOS/c11-8(13,14)7(12,9(15,16)17)4-1-5(21)3-6(2-4)23(22)10(18,19)20/h1-3H.
What are the key properties of 1-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-3-iodo-5-(trifluoromethylsulfinyl)benzene?
1-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-3-iodo-5-(trifluoromethylsulfinyl)benzene has a molecular weight of 548.99 g/mol, XLogP of 5.63, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-3-iodo-5-(trifluoromethylsulfinyl)benzene is sourced from PubChem (CID 141289655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).