[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]carbamic acid

C8H13F3N2O4S — CID 134247632

IUPAC[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]carbamic acid
SMILESO=C(O)NC1CCN(S(=O)(=O)CC(F)(F)F)CC1
InChIInChI=1S/C8H13F3N2O4S/c9-8(10,11)5-18(16,17)13-3-1-6(2-4-13)12-7(14)15/h6,12H,1-5H2,(H,14,15)
InChIKeyQTBBVUAWHIBJGM-UHFFFAOYSA-N
MW290.26 g/mol
LogP0.61
Rot. Bonds3

About [1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]carbamic acid

[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]carbamic acid (PubChem CID 134247632) has the molecular formula C8H13F3N2O4S and a molecular weight of 290.26 g/mol. Its IUPAC name is [1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]carbamic acid.

Molecular Properties

Compound Name[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]carbamic acid
PubChem CID134247632
Molecular FormulaC8H13F3N2O4S
Molecular Weight290.26 g/mol
Exact Mass290.05
IUPAC Name[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]carbamic acid
SMILESO=C(O)NC1CCN(S(=O)(=O)CC(F)(F)F)CC1
InChIInChI=1S/C8H13F3N2O4S/c9-8(10,11)5-18(16,17)13-3-1-6(2-4-13)12-7(14)15/h6,12H,1-5H2,(H,14,15)
InChIKeyQTBBVUAWHIBJGM-UHFFFAOYSA-N
XLogP0.61
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.26
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]carbamic acid?
The IUPAC name of [1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]carbamic acid (CID 134247632) is [1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]carbamic acid.
What is the SMILES notation for [1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]carbamic acid?
The canonical SMILES for [1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]carbamic acid is O=C(O)NC1CCN(S(=O)(=O)CC(F)(F)F)CC1.
What is the InChIKey of [1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]carbamic acid?
The InChIKey is QTBBVUAWHIBJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O4S/c9-8(10,11)5-18(16,17)13-3-1-6(2-4-13)12-7(14)15/h6,12H,1-5H2,(H,14,15).
What are the key properties of [1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]carbamic acid?
[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]carbamic acid has a molecular weight of 290.26 g/mol, XLogP of 0.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]carbamic acid is sourced from PubChem (CID 134247632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).