[3-(ethylamino)-1,1,1-trifluoro-3-oxo-2-(5,5,6-trifluoro-6-sulfanylhexoxy)propan-2-yl] 2-(trifluoromethyl)prop-2-enoate

C15H18F9NO4S — CID 88551934

IUPAC[3-(ethylamino)-1,1,1-trifluoro-3-oxo-2-(5,5,6-trifluoro-6-sulfanylhexoxy)propan-2-yl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC(OCCCCC(F)(F)C(F)S)(C(=O)NCC)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H18F9NO4S/c1-3-25-11(27)13(15(22,23)24,29-9(26)8(2)14(19,20)21)28-7-5-4-6-12(17,18)10(16)30/h10,30H,2-7H2,1H3,(H,25,27)
InChIKeyNCZDPDNPJIIDRP-UHFFFAOYSA-N
MW479.36 g/mol
LogP4.09
Rot. Bonds11

About [3-(ethylamino)-1,1,1-trifluoro-3-oxo-2-(5,5,6-trifluoro-6-sulfanylhexoxy)propan-2-yl] 2-(trifluoromethyl)prop-2-enoate

[3-(ethylamino)-1,1,1-trifluoro-3-oxo-2-(5,5,6-trifluoro-6-sulfanylhexoxy)propan-2-yl] 2-(trifluoromethyl)prop-2-enoate (PubChem CID 88551934) has the molecular formula C15H18F9NO4S and a molecular weight of 479.36 g/mol. Its IUPAC name is [3-(ethylamino)-1,1,1-trifluoro-3-oxo-2-(5,5,6-trifluoro-6-sulfanylhexoxy)propan-2-yl] 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name[3-(ethylamino)-1,1,1-trifluoro-3-oxo-2-(5,5,6-trifluoro-6-sulfanylhexoxy)propan-2-yl] 2-(trifluoromethyl)prop-2-enoate
PubChem CID88551934
Molecular FormulaC15H18F9NO4S
Molecular Weight479.36 g/mol
Exact Mass479.08
IUPAC Name[3-(ethylamino)-1,1,1-trifluoro-3-oxo-2-(5,5,6-trifluoro-6-sulfanylhexoxy)propan-2-yl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC(OCCCCC(F)(F)C(F)S)(C(=O)NCC)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H18F9NO4S/c1-3-25-11(27)13(15(22,23)24,29-9(26)8(2)14(19,20)21)28-7-5-4-6-12(17,18)10(16)30/h10,30H,2-7H2,1H3,(H,25,27)
InChIKeyNCZDPDNPJIIDRP-UHFFFAOYSA-N
XLogP4.09
TPSA64.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.36
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [3-(ethylamino)-1,1,1-trifluoro-3-oxo-2-(5,5,6-trifluoro-6-sulfanylhexoxy)propan-2-yl] 2-(trifluoromethyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-6-[1,1,1-trifluoro-3-oxo-3-(propylamino)-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyhexane-1-sulfonate
CID 140614598
1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-3-(2-methylpropylamino)-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyhexane-1-sulfonate
CID 140614614
[3-(dimethylamino)-1,1,1-trifluoro-3-oxo-2-(5,5,6,6-tetrafluoro-6-sulfanylhexoxy)propan-2-yl] 2-(trifluoromethyl)prop-2-enoate
CID 88551694
1,1,2,2-tetrafluoro-5-[1,1,1-trifluoro-3-oxo-3-(propan-2-ylamino)-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypentane-1-sulfonate
CID 140614491
3-[3-(ethylamino)-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate
CID 140614382
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
6-[3-(dimethylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1,2,2-tetrafluorohexane-1-sulfonate
CID 140614286
1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-(2-methylpropylamino)-3-oxopropan-2-yl]oxyhexane-1-sulfonic acid
CID 140614249
1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-3-(2-methylpropoxy)-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyhexane-1-sulfonate
CID 140614455
[1,1,1-trifluoro-3-oxo-2-(5,5,6,6-tetrafluoro-6-sulfanylhexoxy)-3-[4-(trifluoromethyl)phenoxy]propan-2-yl] 2-(trifluoromethyl)prop-2-enoate
CID 88552045
[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 [3-(ethylamino)-1,1,1-trifluoro-3-oxo-2-(5,5,6-trifluoro-6-sulfanylhexoxy)propan-2-yl] 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of [3-(ethylamino)-1,1,1-trifluoro-3-oxo-2-(5,5,6-trifluoro-6-sulfanylhexoxy)propan-2-yl] 2-(trifluoromethyl)prop-2-enoate (CID 88551934) is [3-(ethylamino)-1,1,1-trifluoro-3-oxo-2-(5,5,6-trifluoro-6-sulfanylhexoxy)propan-2-yl] 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for [3-(ethylamino)-1,1,1-trifluoro-3-oxo-2-(5,5,6-trifluoro-6-sulfanylhexoxy)propan-2-yl] 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for [3-(ethylamino)-1,1,1-trifluoro-3-oxo-2-(5,5,6-trifluoro-6-sulfanylhexoxy)propan-2-yl] 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OC(OCCCCC(F)(F)C(F)S)(C(=O)NCC)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [3-(ethylamino)-1,1,1-trifluoro-3-oxo-2-(5,5,6-trifluoro-6-sulfanylhexoxy)propan-2-yl] 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is NCZDPDNPJIIDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F9NO4S/c1-3-25-11(27)13(15(22,23)24,29-9(26)8(2)14(19,20)21)28-7-5-4-6-12(17,18)10(16)30/h10,30H,2-7H2,1H3,(H,25,27).
What are the key properties of [3-(ethylamino)-1,1,1-trifluoro-3-oxo-2-(5,5,6-trifluoro-6-sulfanylhexoxy)propan-2-yl] 2-(trifluoromethyl)prop-2-enoate?
[3-(ethylamino)-1,1,1-trifluoro-3-oxo-2-(5,5,6-trifluoro-6-sulfanylhexoxy)propan-2-yl] 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 479.36 g/mol, XLogP of 4.09, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(ethylamino)-1,1,1-trifluoro-3-oxo-2-(5,5,6-trifluoro-6-sulfanylhexoxy)propan-2-yl] 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 88551934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).