2,2,3,3,3-pentafluoro-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]propan-1-one

C12H18F5NO3S — CID 90590227

IUPAC2,2,3,3,3-pentafluoro-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]propan-1-one
SMILESCC(C)CS(=O)(=O)C1CCN(C(=O)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C12H18F5NO3S/c1-8(2)7-22(20,21)9-3-5-18(6-4-9)10(19)11(13,14)12(15,16)17/h8-9H,3-7H2,1-2H3
InChIKeyGYXBVDVWFXTVSO-UHFFFAOYSA-N
MW351.34 g/mol
LogP2.25
Rot. Bonds4

About 2,2,3,3,3-pentafluoro-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]propan-1-one

2,2,3,3,3-pentafluoro-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]propan-1-one (PubChem CID 90590227) has the molecular formula C12H18F5NO3S and a molecular weight of 351.34 g/mol. Its IUPAC name is 2,2,3,3,3-pentafluoro-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2,2,3,3,3-pentafluoro-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]propan-1-one
PubChem CID90590227
Molecular FormulaC12H18F5NO3S
Molecular Weight351.34 g/mol
Exact Mass351.09
IUPAC Name2,2,3,3,3-pentafluoro-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]propan-1-one
SMILESCC(C)CS(=O)(=O)C1CCN(C(=O)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C12H18F5NO3S/c1-8(2)7-22(20,21)9-3-5-18(6-4-9)10(19)11(13,14)12(15,16)17/h8-9H,3-7H2,1-2H3
InChIKeyGYXBVDVWFXTVSO-UHFFFAOYSA-N
XLogP2.25
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,3-pentafluoro-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 2,2,3,3,3-pentafluoro-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]propan-1-one (CID 90590227) is 2,2,3,3,3-pentafluoro-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2,2,3,3,3-pentafluoro-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 2,2,3,3,3-pentafluoro-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]propan-1-one is CC(C)CS(=O)(=O)C1CCN(C(=O)C(F)(F)C(F)(F)F)CC1.
What is the InChIKey of 2,2,3,3,3-pentafluoro-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]propan-1-one?
The InChIKey is GYXBVDVWFXTVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F5NO3S/c1-8(2)7-22(20,21)9-3-5-18(6-4-9)10(19)11(13,14)12(15,16)17/h8-9H,3-7H2,1-2H3.
What are the key properties of 2,2,3,3,3-pentafluoro-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]propan-1-one?
2,2,3,3,3-pentafluoro-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]propan-1-one has a molecular weight of 351.34 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,3-pentafluoro-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 90590227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).