2-bromo-1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazin-1-yl]ethanone

C14H10BrF17N2O3S — CID 22352701

IUPAC2-bromo-1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazin-1-yl]ethanone
SMILESO=C(CBr)N1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C14H10BrF17N2O3S/c15-5-6(35)33-1-3-34(4-2-33)38(36,37)14(31,32)12(26,27)10(22,23)8(18,19)7(16,17)9(20,21)11(24,25)13(28,29)30/h1-5H2
InChIKeyJSEPPBPSAUYWLV-UHFFFAOYSA-N
MW689.18 g/mol
LogP4.82
Rot. Bonds9

About 2-bromo-1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazin-1-yl]ethanone

2-bromo-1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazin-1-yl]ethanone (PubChem CID 22352701) has the molecular formula C14H10BrF17N2O3S and a molecular weight of 689.18 g/mol. Its IUPAC name is 2-bromo-1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazin-1-yl]ethanone
PubChem CID22352701
Molecular FormulaC14H10BrF17N2O3S
Molecular Weight689.18 g/mol
Exact Mass687.93
IUPAC Name2-bromo-1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazin-1-yl]ethanone
SMILESO=C(CBr)N1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C14H10BrF17N2O3S/c15-5-6(35)33-1-3-34(4-2-33)38(36,37)14(31,32)12(26,27)10(22,23)8(18,19)7(16,17)9(20,21)11(24,25)13(28,29)30/h1-5H2
InChIKeyJSEPPBPSAUYWLV-UHFFFAOYSA-N
XLogP4.82
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500689.18
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-bromo-1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazin-1-yl]ethanone (CID 22352701) is 2-bromo-1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-bromo-1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-bromo-1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazin-1-yl]ethanone is O=C(CBr)N1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1.
What is the InChIKey of 2-bromo-1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazin-1-yl]ethanone?
The InChIKey is JSEPPBPSAUYWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrF17N2O3S/c15-5-6(35)33-1-3-34(4-2-33)38(36,37)14(31,32)12(26,27)10(22,23)8(18,19)7(16,17)9(20,21)11(24,25)13(28,29)30/h1-5H2.
What are the key properties of 2-bromo-1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazin-1-yl]ethanone?
2-bromo-1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazin-1-yl]ethanone has a molecular weight of 689.18 g/mol, XLogP of 4.82, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 22352701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).