[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-amino-4-chlorobenzoate

C11H10ClF3N2O3 — CID 2571549

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-amino-4-chlorobenzoate
SMILESNc1cc(C(=O)OCC(=O)NCC(F)(F)F)ccc1Cl
InChIInChI=1S/C11H10ClF3N2O3/c12-7-2-1-6(3-8(7)16)10(19)20-4-9(18)17-5-11(13,14)15/h1-3H,4-5,16H2,(H,17,18)
InChIKeyCVNKYUZBSVFCNG-UHFFFAOYSA-N
MW310.66 g/mol
LogP1.76
Rot. Bonds4

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-amino-4-chlorobenzoate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-amino-4-chlorobenzoate (PubChem CID 2571549) has the molecular formula C11H10ClF3N2O3 and a molecular weight of 310.66 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-amino-4-chlorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-amino-4-chlorobenzoate
PubChem CID2571549
Molecular FormulaC11H10ClF3N2O3
Molecular Weight310.66 g/mol
Exact Mass310.03
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-amino-4-chlorobenzoate
SMILESNc1cc(C(=O)OCC(=O)NCC(F)(F)F)ccc1Cl
InChIInChI=1S/C11H10ClF3N2O3/c12-7-2-1-6(3-8(7)16)10(19)20-4-9(18)17-5-11(13,14)15/h1-3H,4-5,16H2,(H,17,18)
InChIKeyCVNKYUZBSVFCNG-UHFFFAOYSA-N
XLogP1.76
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.66
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(prop-2-enylamino)ethyl] 3-amino-4-chlorobenzoate
CID 2571579
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-amino-4-chlorobenzoate
CID 7764978
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-hydroxybenzoate
CID 2624735
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 6-chloropyridine-3-carboxylate
CID 2445173
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-fluorobenzoate
CID 2455236
2-(2,2,2-trifluoroethoxy)ethyl 3-amino-4-chlorobenzoate
CID 61490517
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-amino-4-chlorobenzoate
CID 7764963
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1,3-benzodioxole-5-carboxylate
CID 2556576
(3,3-dimethyl-2-oxobutyl) 3-amino-4-chlorobenzoate
CID 7764951
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-bromo-4-methoxybenzoate
CID 8876068
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-amino-4-chlorobenzoate
CID 2571799
[2-(3,4-difluoroanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2571708

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-amino-4-chlorobenzoate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-amino-4-chlorobenzoate (CID 2571549) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-amino-4-chlorobenzoate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-amino-4-chlorobenzoate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-amino-4-chlorobenzoate is Nc1cc(C(=O)OCC(=O)NCC(F)(F)F)ccc1Cl.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-amino-4-chlorobenzoate?
The InChIKey is CVNKYUZBSVFCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF3N2O3/c12-7-2-1-6(3-8(7)16)10(19)20-4-9(18)17-5-11(13,14)15/h1-3H,4-5,16H2,(H,17,18).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-amino-4-chlorobenzoate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-amino-4-chlorobenzoate has a molecular weight of 310.66 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-amino-4-chlorobenzoate is sourced from PubChem (CID 2571549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).