1-(2,2-dibromoethenyl)-4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexane

C12H17Br2F3O2S — CID 59378315

IUPAC1-(2,2-dibromoethenyl)-4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexane
SMILESO=S(=O)(CCC(F)(F)F)CC1CCC(C=C(Br)Br)CC1
InChIInChI=1S/C12H17Br2F3O2S/c13-11(14)7-9-1-3-10(4-2-9)8-20(18,19)6-5-12(15,16)17/h7,9-10H,1-6,8H2
InChIKeyVWLZHJDTTZVLTH-UHFFFAOYSA-N
MW442.14 g/mol
LogP4.79
Rot. Bonds5

About 1-(2,2-dibromoethenyl)-4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexane

1-(2,2-dibromoethenyl)-4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexane (PubChem CID 59378315) has the molecular formula C12H17Br2F3O2S and a molecular weight of 442.14 g/mol. Its IUPAC name is 1-(2,2-dibromoethenyl)-4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexane.

Molecular Properties

Compound Name1-(2,2-dibromoethenyl)-4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexane
PubChem CID59378315
Molecular FormulaC12H17Br2F3O2S
Molecular Weight442.14 g/mol
Exact Mass439.93
IUPAC Name1-(2,2-dibromoethenyl)-4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexane
SMILESO=S(=O)(CCC(F)(F)F)CC1CCC(C=C(Br)Br)CC1
InChIInChI=1S/C12H17Br2F3O2S/c13-11(14)7-9-1-3-10(4-2-9)8-20(18,19)6-5-12(15,16)17/h7,9-10H,1-6,8H2
InChIKeyVWLZHJDTTZVLTH-UHFFFAOYSA-N
XLogP4.79
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.14
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dibromoethenyl)-4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexane?
The IUPAC name of 1-(2,2-dibromoethenyl)-4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexane (CID 59378315) is 1-(2,2-dibromoethenyl)-4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexane.
What is the SMILES notation for 1-(2,2-dibromoethenyl)-4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexane?
The canonical SMILES for 1-(2,2-dibromoethenyl)-4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexane is O=S(=O)(CCC(F)(F)F)CC1CCC(C=C(Br)Br)CC1.
What is the InChIKey of 1-(2,2-dibromoethenyl)-4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexane?
The InChIKey is VWLZHJDTTZVLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Br2F3O2S/c13-11(14)7-9-1-3-10(4-2-9)8-20(18,19)6-5-12(15,16)17/h7,9-10H,1-6,8H2.
What are the key properties of 1-(2,2-dibromoethenyl)-4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexane?
1-(2,2-dibromoethenyl)-4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexane has a molecular weight of 442.14 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dibromoethenyl)-4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexane is sourced from PubChem (CID 59378315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).