[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-chloro-3-nitrobenzoate

C16H10ClF3N2O5 — CID 7768132

IUPAC[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-chloro-3-nitrobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H10ClF3N2O5/c17-12-6-1-9(7-13(12)22(25)26)15(24)27-8-14(23)21-11-4-2-10(3-5-11)16(18,19)20/h1-7H,8H2,(H,21,23)
InChIKeyMZWDPYVUDZQCQX-UHFFFAOYSA-N
MW402.71 g/mol
LogP4.06
Rot. Bonds5

About [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-chloro-3-nitrobenzoate

[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-chloro-3-nitrobenzoate (PubChem CID 7768132) has the molecular formula C16H10ClF3N2O5 and a molecular weight of 402.71 g/mol. Its IUPAC name is [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-chloro-3-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-chloro-3-nitrobenzoate
PubChem CID7768132
Molecular FormulaC16H10ClF3N2O5
Molecular Weight402.71 g/mol
Exact Mass402.02
IUPAC Name[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-chloro-3-nitrobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H10ClF3N2O5/c17-12-6-1-9(7-13(12)22(25)26)15(24)27-8-14(23)21-11-4-2-10(3-5-11)16(18,19)20/h1-7H,8H2,(H,21,23)
InChIKeyMZWDPYVUDZQCQX-UHFFFAOYSA-N
XLogP4.06
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.71
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-ethoxy-3-nitrobenzoate
CID 9390533
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 35661556
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-amino-4-chlorobenzoate
CID 7764978
4-chloro-3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 956247
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2622345
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 7764899
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781603
[2-(3-methoxyanilino)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2622198
[2-(4-chloroanilino)-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 18080333
N'-(4-chloro-3-nitrophenyl)-N-[4-(trifluoromethyl)phenyl]oxamide
CID 108512875
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2684862
[2-(2,6-dimethylanilino)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2622205

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-chloro-3-nitrobenzoate?
The IUPAC name of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-chloro-3-nitrobenzoate (CID 7768132) is [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-chloro-3-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-chloro-3-nitrobenzoate?
The canonical SMILES for [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-chloro-3-nitrobenzoate is O=C(COC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-chloro-3-nitrobenzoate?
The InChIKey is MZWDPYVUDZQCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF3N2O5/c17-12-6-1-9(7-13(12)22(25)26)15(24)27-8-14(23)21-11-4-2-10(3-5-11)16(18,19)20/h1-7H,8H2,(H,21,23).
What are the key properties of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-chloro-3-nitrobenzoate?
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-chloro-3-nitrobenzoate has a molecular weight of 402.71 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-chloro-3-nitrobenzoate is sourced from PubChem (CID 7768132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).