[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2,3-dichlorobenzoate

C11H8Cl2F3NO3 — CID 2446620

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2,3-dichlorobenzoate
SMILESO=C(COC(=O)c1cccc(Cl)c1Cl)NCC(F)(F)F
InChIInChI=1S/C11H8Cl2F3NO3/c12-7-3-1-2-6(9(7)13)10(19)20-4-8(18)17-5-11(14,15)16/h1-3H,4-5H2,(H,17,18)
InChIKeyLDYKPEYVHQXNQY-UHFFFAOYSA-N
MW330.09 g/mol
LogP2.83
Rot. Bonds4

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2,3-dichlorobenzoate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2,3-dichlorobenzoate (PubChem CID 2446620) has the molecular formula C11H8Cl2F3NO3 and a molecular weight of 330.09 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2,3-dichlorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2,3-dichlorobenzoate
PubChem CID2446620
Molecular FormulaC11H8Cl2F3NO3
Molecular Weight330.09 g/mol
Exact Mass328.98
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2,3-dichlorobenzoate
SMILESO=C(COC(=O)c1cccc(Cl)c1Cl)NCC(F)(F)F
InChIInChI=1S/C11H8Cl2F3NO3/c12-7-3-1-2-6(9(7)13)10(19)20-4-8(18)17-5-11(14,15)16/h1-3H,4-5H2,(H,17,18)
InChIKeyLDYKPEYVHQXNQY-UHFFFAOYSA-N
XLogP2.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.09
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] naphthalene-1-carboxylate
CID 2445194
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2,3-dichlorobenzoate
CID 9202999
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-hydroxy-3-methylbenzoate
CID 2578061
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(methylamino)benzoate
CID 2542769
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11927108
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,3-dichlorobenzoate
CID 2645595
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-piperidin-1-ylsulfonylbenzoate
CID 2609049
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-amino-4-chlorobenzoate
CID 2571549
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(R)-ethylsulfinyl]benzoate
CID 11924991
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2,3-dichlorobenzoate
CID 2487334
[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 2,3-dichlorobenzoate
CID 7722764
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-fluorobenzoate
CID 2455236

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2,3-dichlorobenzoate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2,3-dichlorobenzoate (CID 2446620) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2,3-dichlorobenzoate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2,3-dichlorobenzoate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2,3-dichlorobenzoate is O=C(COC(=O)c1cccc(Cl)c1Cl)NCC(F)(F)F.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2,3-dichlorobenzoate?
The InChIKey is LDYKPEYVHQXNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2F3NO3/c12-7-3-1-2-6(9(7)13)10(19)20-4-8(18)17-5-11(14,15)16/h1-3H,4-5H2,(H,17,18).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2,3-dichlorobenzoate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2,3-dichlorobenzoate has a molecular weight of 330.09 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2,3-dichlorobenzoate is sourced from PubChem (CID 2446620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).