[2-(3,3-difluoro-3-sulfanylpropoxy)-1,1,1-trifluoro-3-oxo-3-(propylamino)propan-2-yl] prop-2-enoate

C12H16F5NO4S — CID 88551954

IUPAC[2-(3,3-difluoro-3-sulfanylpropoxy)-1,1,1-trifluoro-3-oxo-3-(propylamino)propan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(OCCC(F)(F)S)(C(=O)NCCC)C(F)(F)F
InChIInChI=1S/C12H16F5NO4S/c1-3-6-18-9(20)11(12(15,16)17,22-8(19)4-2)21-7-5-10(13,14)23/h4,23H,2-3,5-7H2,1H3,(H,18,20)
InChIKeyWJTPUXIRURWEIB-UHFFFAOYSA-N
MW365.32 g/mol
LogP2.43
Rot. Bonds9

About [2-(3,3-difluoro-3-sulfanylpropoxy)-1,1,1-trifluoro-3-oxo-3-(propylamino)propan-2-yl] prop-2-enoate

[2-(3,3-difluoro-3-sulfanylpropoxy)-1,1,1-trifluoro-3-oxo-3-(propylamino)propan-2-yl] prop-2-enoate (PubChem CID 88551954) has the molecular formula C12H16F5NO4S and a molecular weight of 365.32 g/mol. Its IUPAC name is [2-(3,3-difluoro-3-sulfanylpropoxy)-1,1,1-trifluoro-3-oxo-3-(propylamino)propan-2-yl] prop-2-enoate.

Molecular Properties

Compound Name[2-(3,3-difluoro-3-sulfanylpropoxy)-1,1,1-trifluoro-3-oxo-3-(propylamino)propan-2-yl] prop-2-enoate
PubChem CID88551954
Molecular FormulaC12H16F5NO4S
Molecular Weight365.32 g/mol
Exact Mass365.07
IUPAC Name[2-(3,3-difluoro-3-sulfanylpropoxy)-1,1,1-trifluoro-3-oxo-3-(propylamino)propan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(OCCC(F)(F)S)(C(=O)NCCC)C(F)(F)F
InChIInChI=1S/C12H16F5NO4S/c1-3-6-18-9(20)11(12(15,16)17,22-8(19)4-2)21-7-5-10(13,14)23/h4,23H,2-3,5-7H2,1H3,(H,18,20)
InChIKeyWJTPUXIRURWEIB-UHFFFAOYSA-N
XLogP2.43
TPSA64.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.32
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[2-(3,3-difluoro-3-sulfanylpropoxy)-1,1,1-trifluoro-3-oxo-3-(2-oxopropylamino)propan-2-yl] 2-methylprop-2-enoate
CID 88551658
tert-butyl 3,3,3-trifluoro-2-prop-2-enoyloxy-2-(3,3,4,4-tetrafluoro-4-sulfanylbutoxy)propanoate
CID 88552012
3-[3-(dipropylamino)-1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxypropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate
CID 140614688
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
4-[3-(dipropylamino)-1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxypropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate
CID 140614459
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-methoxy-3-oxo-2-prop-2-enoyloxypropan-2-yl)oxyhexane-1-sulfonate
CID 140613951
phenyl 3,3,3-trifluoro-2-prop-2-enoyloxy-2-(3,3,4,4-tetrafluoropentoxy)propanoate
CID 163433946
butyl 2-(2,2-difluoro-2-sulfanylethoxy)-2-prop-2-enoyloxypropanoate
CID 88551880
6-(3-ethoxy-1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxypropan-2-yl)oxy-1,1,2,2-tetrafluorohexane-1-sulfonic acid
CID 140614582
5-(3-ethoxy-1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxypropan-2-yl)oxy-1,1,2,2-tetrafluoropentane-1-sulfonate
CID 140614440
1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-3-oxo-3-(2-oxopropoxy)-2-prop-2-enoyloxypropan-2-yl]oxybutane-1-sulfonate
CID 140614740

Frequently Asked Questions

What is the IUPAC name of [2-(3,3-difluoro-3-sulfanylpropoxy)-1,1,1-trifluoro-3-oxo-3-(propylamino)propan-2-yl] prop-2-enoate?
The IUPAC name of [2-(3,3-difluoro-3-sulfanylpropoxy)-1,1,1-trifluoro-3-oxo-3-(propylamino)propan-2-yl] prop-2-enoate (CID 88551954) is [2-(3,3-difluoro-3-sulfanylpropoxy)-1,1,1-trifluoro-3-oxo-3-(propylamino)propan-2-yl] prop-2-enoate.
What is the SMILES notation for [2-(3,3-difluoro-3-sulfanylpropoxy)-1,1,1-trifluoro-3-oxo-3-(propylamino)propan-2-yl] prop-2-enoate?
The canonical SMILES for [2-(3,3-difluoro-3-sulfanylpropoxy)-1,1,1-trifluoro-3-oxo-3-(propylamino)propan-2-yl] prop-2-enoate is C=CC(=O)OC(OCCC(F)(F)S)(C(=O)NCCC)C(F)(F)F.
What is the InChIKey of [2-(3,3-difluoro-3-sulfanylpropoxy)-1,1,1-trifluoro-3-oxo-3-(propylamino)propan-2-yl] prop-2-enoate?
The InChIKey is WJTPUXIRURWEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F5NO4S/c1-3-6-18-9(20)11(12(15,16)17,22-8(19)4-2)21-7-5-10(13,14)23/h4,23H,2-3,5-7H2,1H3,(H,18,20).
What are the key properties of [2-(3,3-difluoro-3-sulfanylpropoxy)-1,1,1-trifluoro-3-oxo-3-(propylamino)propan-2-yl] prop-2-enoate?
[2-(3,3-difluoro-3-sulfanylpropoxy)-1,1,1-trifluoro-3-oxo-3-(propylamino)propan-2-yl] prop-2-enoate has a molecular weight of 365.32 g/mol, XLogP of 2.43, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,3-difluoro-3-sulfanylpropoxy)-1,1,1-trifluoro-3-oxo-3-(propylamino)propan-2-yl] prop-2-enoate is sourced from PubChem (CID 88551954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).