2,2,2-trichloroethyl 2-[(3-fluoro-4-nitrobenzoyl)amino]acetate

C11H8Cl3FN2O5 — CID 86713124

IUPAC2,2,2-trichloroethyl 2-[(3-fluoro-4-nitrobenzoyl)amino]acetate
SMILESO=C(CNC(=O)c1ccc([N+](=O)[O-])c(F)c1)OCC(Cl)(Cl)Cl
InChIInChI=1S/C11H8Cl3FN2O5/c12-11(13,14)5-22-9(18)4-16-10(19)6-1-2-8(17(20)21)7(15)3-6/h1-3H,4-5H2,(H,16,19)
InChIKeyIMPBCYKFGZHSSZ-UHFFFAOYSA-N
MW373.55 g/mol
LogP2.38
Rot. Bonds5

About 2,2,2-trichloroethyl 2-[(3-fluoro-4-nitrobenzoyl)amino]acetate

2,2,2-trichloroethyl 2-[(3-fluoro-4-nitrobenzoyl)amino]acetate (PubChem CID 86713124) has the molecular formula C11H8Cl3FN2O5 and a molecular weight of 373.55 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 2-[(3-fluoro-4-nitrobenzoyl)amino]acetate.

Molecular Properties

Compound Name2,2,2-trichloroethyl 2-[(3-fluoro-4-nitrobenzoyl)amino]acetate
PubChem CID86713124
Molecular FormulaC11H8Cl3FN2O5
Molecular Weight373.55 g/mol
Exact Mass371.95
IUPAC Name2,2,2-trichloroethyl 2-[(3-fluoro-4-nitrobenzoyl)amino]acetate
SMILESO=C(CNC(=O)c1ccc([N+](=O)[O-])c(F)c1)OCC(Cl)(Cl)Cl
InChIInChI=1S/C11H8Cl3FN2O5/c12-11(13,14)5-22-9(18)4-16-10(19)6-1-2-8(17(20)21)7(15)3-6/h1-3H,4-5H2,(H,16,19)
InChIKeyIMPBCYKFGZHSSZ-UHFFFAOYSA-N
XLogP2.38
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.55
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(3-fluoro-4-nitrobenzoyl)amino]acetate
CID 62680737
3-fluoro-N-[(2-methylpropan-2-yl)oxy]-4-nitrobenzamide
CID 82724797
3-fluoro-N-(2-hydroxypropyl)-4-nitrobenzamide
CID 55103599
N-benzyl-3-fluoro-4-nitrobenzamide
CID 62682905
N-(2,3-dihydroxy-2-methylpropyl)-3-fluoro-4-nitrobenzamide
CID 66168183
N-(3-ethylpentan-3-yl)-3-fluoro-4-nitrobenzamide
CID 65038833
3-[(3-fluoro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid
CID 66167058
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 9269498
3-fluoro-4-nitro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzamide
CID 79359617
3-fluoro-4-nitro-N-pent-4-ynylbenzamide
CID 103708940
3-fluoro-4-nitrobenzamide
CID 11423967
3-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitrobenzamide
CID 115700380

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 2-[(3-fluoro-4-nitrobenzoyl)amino]acetate?
The IUPAC name of 2,2,2-trichloroethyl 2-[(3-fluoro-4-nitrobenzoyl)amino]acetate (CID 86713124) is 2,2,2-trichloroethyl 2-[(3-fluoro-4-nitrobenzoyl)amino]acetate.
What is the SMILES notation for 2,2,2-trichloroethyl 2-[(3-fluoro-4-nitrobenzoyl)amino]acetate?
The canonical SMILES for 2,2,2-trichloroethyl 2-[(3-fluoro-4-nitrobenzoyl)amino]acetate is O=C(CNC(=O)c1ccc([N+](=O)[O-])c(F)c1)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl 2-[(3-fluoro-4-nitrobenzoyl)amino]acetate?
The InChIKey is IMPBCYKFGZHSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl3FN2O5/c12-11(13,14)5-22-9(18)4-16-10(19)6-1-2-8(17(20)21)7(15)3-6/h1-3H,4-5H2,(H,16,19).
What are the key properties of 2,2,2-trichloroethyl 2-[(3-fluoro-4-nitrobenzoyl)amino]acetate?
2,2,2-trichloroethyl 2-[(3-fluoro-4-nitrobenzoyl)amino]acetate has a molecular weight of 373.55 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl 2-[(3-fluoro-4-nitrobenzoyl)amino]acetate is sourced from PubChem (CID 86713124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).