[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate

C14H14F3NO3S2 — CID 7744242

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate
SMILESO=C(COC(=O)c1ccc(C2SCCS2)cc1)NCC(F)(F)F
InChIInChI=1S/C14H14F3NO3S2/c15-14(16,17)8-18-11(19)7-21-12(20)9-1-3-10(4-2-9)13-22-5-6-23-13/h1-4,13H,5-8H2,(H,18,19)
InChIKeyGCJUAOORLSDOCD-UHFFFAOYSA-N
MW365.40 g/mol
LogP3.00
Rot. Bonds5

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate (PubChem CID 7744242) has the molecular formula C14H14F3NO3S2 and a molecular weight of 365.40 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate
PubChem CID7744242
Molecular FormulaC14H14F3NO3S2
Molecular Weight365.40 g/mol
Exact Mass365.04
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate
SMILESO=C(COC(=O)c1ccc(C2SCCS2)cc1)NCC(F)(F)F
InChIInChI=1S/C14H14F3NO3S2/c15-14(16,17)8-18-11(19)7-21-12(20)9-1-3-10(4-2-9)13-22-5-6-23-13/h1-4,13H,5-8H2,(H,18,19)
InChIKeyGCJUAOORLSDOCD-UHFFFAOYSA-N
XLogP3.00
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.40
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744194
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-hydroxybenzoate
CID 2624735
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744216
[2-(benzylamino)-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate
CID 8594859
[2-(cyclohexylamino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744492
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1,3-benzodioxole-5-carboxylate
CID 2556576
[2-(2-methoxyethylamino)-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate
CID 8595187
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744442
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 8953019
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744263
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-acetamidobenzoate
CID 7949725
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744279

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate (CID 7744242) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate is O=C(COC(=O)c1ccc(C2SCCS2)cc1)NCC(F)(F)F.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate?
The InChIKey is GCJUAOORLSDOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO3S2/c15-14(16,17)8-18-11(19)7-21-12(20)9-1-3-10(4-2-9)13-22-5-6-23-13/h1-4,13H,5-8H2,(H,18,19).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate has a molecular weight of 365.40 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate is sourced from PubChem (CID 7744242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).