2-[3-(ethylamino)-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate

C11H13F5NO7S- — CID 140614477

IUPAC2-[3-(ethylamino)-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate
SMILESC=C(C)C(=O)OC(OCC(F)(F)S(=O)(=O)[O-])(C(=O)NCC)C(F)(F)F
InChIInChI=1S/C11H14F5NO7S/c1-4-17-8(19)10(11(14,15)16,24-7(18)6(2)3)23-5-9(12,13)25(20,21)22/h2,4-5H2,1,3H3,(H,17,19)(H,20,21,22)/p-1
InChIKeyFFJRVKVFMMLXQY-UHFFFAOYSA-M
MW398.28 g/mol
LogP0.65
Rot. Bonds8

About 2-[3-(ethylamino)-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate

2-[3-(ethylamino)-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate (PubChem CID 140614477) has the molecular formula C11H13F5NO7S- and a molecular weight of 398.28 g/mol. Its IUPAC name is 2-[3-(ethylamino)-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate.

Molecular Properties

Compound Name2-[3-(ethylamino)-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate
PubChem CID140614477
Molecular FormulaC11H13F5NO7S-
Molecular Weight398.28 g/mol
Exact Mass398.03
IUPAC Name2-[3-(ethylamino)-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate
SMILESC=C(C)C(=O)OC(OCC(F)(F)S(=O)(=O)[O-])(C(=O)NCC)C(F)(F)F
InChIInChI=1S/C11H14F5NO7S/c1-4-17-8(19)10(11(14,15)16,24-7(18)6(2)3)23-5-9(12,13)25(20,21)22/h2,4-5H2,1,3H3,(H,17,19)(H,20,21,22)/p-1
InChIKeyFFJRVKVFMMLXQY-UHFFFAOYSA-M
XLogP0.65
TPSA121.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.28
LogP ≤ 50.65
H-Bond Donors ≤ 51
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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Related Compounds

3-[3-(ethylamino)-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate
CID 140614382
1,1-difluoro-2-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-(2-oxopropoxy)propan-2-yl]oxyethanesulfonate
CID 140614302
4-[3-(ethylamino)-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid
CID 140614307
2-[3-(benzylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate
CID 140613868
2-[3-(dipropylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate
CID 140614194
1,1,2,2-tetrafluoro-5-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-(propylamino)propan-2-yl]oxypentane-1-sulfonate
CID 140614347
2-[3-[di(propan-2-yl)amino]-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate
CID 140614037
5-[3-(ethylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonate
CID 140613876
1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-(2-methylpropylamino)-3-oxopropan-2-yl]oxybutane-1-sulfonate
CID 140614112
1,1-difluoro-2-[1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyethanesulfonate
CID 140614167
1,1-difluoro-2-[1,1,1-trifluoro-3-oxo-3-(2-oxopropoxy)-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyethanesulfonate
CID 140614479
[2-(3,3-difluoro-3-sulfanylpropoxy)-1,1,1-trifluoro-3-oxo-3-(2-oxopropylamino)propan-2-yl] 2-methylprop-2-enoate
CID 88551658

Frequently Asked Questions

What is the IUPAC name of 2-[3-(ethylamino)-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate?
The IUPAC name of 2-[3-(ethylamino)-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate (CID 140614477) is 2-[3-(ethylamino)-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate.
What is the SMILES notation for 2-[3-(ethylamino)-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate?
The canonical SMILES for 2-[3-(ethylamino)-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate is C=C(C)C(=O)OC(OCC(F)(F)S(=O)(=O)[O-])(C(=O)NCC)C(F)(F)F.
What is the InChIKey of 2-[3-(ethylamino)-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate?
The InChIKey is FFJRVKVFMMLXQY-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H14F5NO7S/c1-4-17-8(19)10(11(14,15)16,24-7(18)6(2)3)23-5-9(12,13)25(20,21)22/h2,4-5H2,1,3H3,(H,17,19)(H,20,21,22)/p-1.
What are the key properties of 2-[3-(ethylamino)-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate?
2-[3-(ethylamino)-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate has a molecular weight of 398.28 g/mol, XLogP of 0.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(ethylamino)-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate is sourced from PubChem (CID 140614477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).