[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2,6-difluorobenzoate

C16H11ClF2N2O5 — CID 2515304

IUPAC[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2,6-difluorobenzoate
SMILESC[C@H](OC(=O)c1c(F)cccc1F)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C16H11ClF2N2O5/c1-8(26-16(23)14-11(18)3-2-4-12(14)19)15(22)20-13-7-9(21(24)25)5-6-10(13)17/h2-8H,1H3,(H,20,22)/t8-/m0/s1
InChIKeyBIUFJJFZAAMMNL-QMMMGPOBSA-N
MW384.72 g/mol
LogP3.71
Rot. Bonds5

About [(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2,6-difluorobenzoate

[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2,6-difluorobenzoate (PubChem CID 2515304) has the molecular formula C16H11ClF2N2O5 and a molecular weight of 384.72 g/mol. Its IUPAC name is [(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2,6-difluorobenzoate.

Molecular Properties

Compound Name[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2,6-difluorobenzoate
PubChem CID2515304
Molecular FormulaC16H11ClF2N2O5
Molecular Weight384.72 g/mol
Exact Mass384.03
IUPAC Name[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2,6-difluorobenzoate
SMILESC[C@H](OC(=O)c1c(F)cccc1F)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C16H11ClF2N2O5/c1-8(26-16(23)14-11(18)3-2-4-12(14)19)15(22)20-13-7-9(21(24)25)5-6-10(13)17/h2-8H,1H3,(H,20,22)/t8-/m0/s1
InChIKeyBIUFJJFZAAMMNL-QMMMGPOBSA-N
XLogP3.71
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.72
LogP ≤ 53.71
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'}

Analyze [(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2,6-difluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 2511466
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2,6-difluorobenzoate
CID 2515081
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 18075891
[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 2518670
[(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate
CID 51466786
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate
CID 55318526
(2R)-N-(2,5-dichlorophenyl)-2-(3-nitrophenoxy)propanamide
CID 7865200
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7768392
[(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2523746
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 5-chloro-1-benzofuran-2-carboxylate
CID 46627218
[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate
CID 2505822
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate
CID 55424748

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2,6-difluorobenzoate?
The IUPAC name of [(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2,6-difluorobenzoate (CID 2515304) is [(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2,6-difluorobenzoate.
What is the SMILES notation for [(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2,6-difluorobenzoate?
The canonical SMILES for [(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2,6-difluorobenzoate is C[C@H](OC(=O)c1c(F)cccc1F)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of [(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2,6-difluorobenzoate?
The InChIKey is BIUFJJFZAAMMNL-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H11ClF2N2O5/c1-8(26-16(23)14-11(18)3-2-4-12(14)19)15(22)20-13-7-9(21(24)25)5-6-10(13)17/h2-8H,1H3,(H,20,22)/t8-/m0/s1.
What are the key properties of [(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2,6-difluorobenzoate?
[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2,6-difluorobenzoate has a molecular weight of 384.72 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2,6-difluorobenzoate is sourced from PubChem (CID 2515304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).