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

C15H17F10NO4S — CID 88551694

IUPAC[3-(dimethylamino)-1,1,1-trifluoro-3-oxo-2-(5,5,6,6-tetrafluoro-6-sulfanylhexoxy)propan-2-yl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC(OCCCCC(F)(F)C(F)(F)S)(C(=O)N(C)C)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H17F10NO4S/c1-8(13(18,19)20)9(27)30-12(14(21,22)23,10(28)26(2)3)29-7-5-4-6-11(16,17)15(24,25)31/h31H,1,4-7H2,2-3H3
InChIKeyCJIHKSWZLRBKSQ-UHFFFAOYSA-N
MW497.35 g/mol
LogP4.34
Rot. Bonds10

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

[3-(dimethylamino)-1,1,1-trifluoro-3-oxo-2-(5,5,6,6-tetrafluoro-6-sulfanylhexoxy)propan-2-yl] 2-(trifluoromethyl)prop-2-enoate (PubChem CID 88551694) has the molecular formula C15H17F10NO4S and a molecular weight of 497.35 g/mol. Its IUPAC name is [3-(dimethylamino)-1,1,1-trifluoro-3-oxo-2-(5,5,6,6-tetrafluoro-6-sulfanylhexoxy)propan-2-yl] 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name[3-(dimethylamino)-1,1,1-trifluoro-3-oxo-2-(5,5,6,6-tetrafluoro-6-sulfanylhexoxy)propan-2-yl] 2-(trifluoromethyl)prop-2-enoate
PubChem CID88551694
Molecular FormulaC15H17F10NO4S
Molecular Weight497.35 g/mol
Exact Mass497.07
IUPAC Name[3-(dimethylamino)-1,1,1-trifluoro-3-oxo-2-(5,5,6,6-tetrafluoro-6-sulfanylhexoxy)propan-2-yl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC(OCCCCC(F)(F)C(F)(F)S)(C(=O)N(C)C)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H17F10NO4S/c1-8(13(18,19)20)9(27)30-12(14(21,22)23,10(28)26(2)3)29-7-5-4-6-11(16,17)15(24,25)31/h31H,1,4-7H2,2-3H3
InChIKeyCJIHKSWZLRBKSQ-UHFFFAOYSA-N
XLogP4.34
TPSA55.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.35
LogP ≤ 54.34
H-Bond Donors ≤ 51
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': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)-1,1,1-trifluoro-3-oxo-2-(5,5,6,6-tetrafluoro-6-sulfanylhexoxy)propan-2-yl] 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of [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) is [3-(dimethylamino)-1,1,1-trifluoro-3-oxo-2-(5,5,6,6-tetrafluoro-6-sulfanylhexoxy)propan-2-yl] 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for [3-(dimethylamino)-1,1,1-trifluoro-3-oxo-2-(5,5,6,6-tetrafluoro-6-sulfanylhexoxy)propan-2-yl] 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for [3-(dimethylamino)-1,1,1-trifluoro-3-oxo-2-(5,5,6,6-tetrafluoro-6-sulfanylhexoxy)propan-2-yl] 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OC(OCCCCC(F)(F)C(F)(F)S)(C(=O)N(C)C)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [3-(dimethylamino)-1,1,1-trifluoro-3-oxo-2-(5,5,6,6-tetrafluoro-6-sulfanylhexoxy)propan-2-yl] 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is CJIHKSWZLRBKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F10NO4S/c1-8(13(18,19)20)9(27)30-12(14(21,22)23,10(28)26(2)3)29-7-5-4-6-11(16,17)15(24,25)31/h31H,1,4-7H2,2-3H3.
What are the key properties of [3-(dimethylamino)-1,1,1-trifluoro-3-oxo-2-(5,5,6,6-tetrafluoro-6-sulfanylhexoxy)propan-2-yl] 2-(trifluoromethyl)prop-2-enoate?
[3-(dimethylamino)-1,1,1-trifluoro-3-oxo-2-(5,5,6,6-tetrafluoro-6-sulfanylhexoxy)propan-2-yl] 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 497.35 g/mol, XLogP of 4.34, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylamino)-1,1,1-trifluoro-3-oxo-2-(5,5,6,6-tetrafluoro-6-sulfanylhexoxy)propan-2-yl] 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 88551694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).