1,1-difluoro-2-[1,1,1-trifluoro-3-oxo-3-piperidin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyethanesulfonate

C14H14F8NO7S- — CID 140614558

IUPAC1,1-difluoro-2-[1,1,1-trifluoro-3-oxo-3-piperidin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyethanesulfonate
SMILESC=C(C(=O)OC(OCC(F)(F)S(=O)(=O)[O-])(C(=O)N1CCCCC1)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H15F8NO7S/c1-8(13(17,18)19)9(24)30-12(14(20,21)22,10(25)23-5-3-2-4-6-23)29-7-11(15,16)31(26,27)28/h1-7H2,(H,26,27,28)/p-1
InChIKeyLRZJXORNQLGDHI-UHFFFAOYSA-M
MW492.32 g/mol
LogP2.07
Rot. Bonds7

About 1,1-difluoro-2-[1,1,1-trifluoro-3-oxo-3-piperidin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyethanesulfonate

1,1-difluoro-2-[1,1,1-trifluoro-3-oxo-3-piperidin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyethanesulfonate (PubChem CID 140614558) has the molecular formula C14H14F8NO7S- and a molecular weight of 492.32 g/mol. Its IUPAC name is 1,1-difluoro-2-[1,1,1-trifluoro-3-oxo-3-piperidin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-[1,1,1-trifluoro-3-oxo-3-piperidin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyethanesulfonate
PubChem CID140614558
Molecular FormulaC14H14F8NO7S-
Molecular Weight492.32 g/mol
Exact Mass492.04
IUPAC Name1,1-difluoro-2-[1,1,1-trifluoro-3-oxo-3-piperidin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyethanesulfonate
SMILESC=C(C(=O)OC(OCC(F)(F)S(=O)(=O)[O-])(C(=O)N1CCCCC1)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H15F8NO7S/c1-8(13(17,18)19)9(24)30-12(14(20,21)22,10(25)23-5-3-2-4-6-23)29-7-11(15,16)31(26,27)28/h1-7H2,(H,26,27,28)/p-1
InChIKeyLRZJXORNQLGDHI-UHFFFAOYSA-M
XLogP2.07
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.32
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[1,1,1-trifluoro-3-oxo-3-piperidin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyethanesulfonate?
The IUPAC name of 1,1-difluoro-2-[1,1,1-trifluoro-3-oxo-3-piperidin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyethanesulfonate (CID 140614558) is 1,1-difluoro-2-[1,1,1-trifluoro-3-oxo-3-piperidin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-[1,1,1-trifluoro-3-oxo-3-piperidin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-[1,1,1-trifluoro-3-oxo-3-piperidin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyethanesulfonate is C=C(C(=O)OC(OCC(F)(F)S(=O)(=O)[O-])(C(=O)N1CCCCC1)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1-difluoro-2-[1,1,1-trifluoro-3-oxo-3-piperidin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyethanesulfonate?
The InChIKey is LRZJXORNQLGDHI-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H15F8NO7S/c1-8(13(17,18)19)9(24)30-12(14(20,21)22,10(25)23-5-3-2-4-6-23)29-7-11(15,16)31(26,27)28/h1-7H2,(H,26,27,28)/p-1.
What are the key properties of 1,1-difluoro-2-[1,1,1-trifluoro-3-oxo-3-piperidin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyethanesulfonate?
1,1-difluoro-2-[1,1,1-trifluoro-3-oxo-3-piperidin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyethanesulfonate has a molecular weight of 492.32 g/mol, XLogP of 2.07, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[1,1,1-trifluoro-3-oxo-3-piperidin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyethanesulfonate is sourced from PubChem (CID 140614558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).