[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]azanium

C18H19Cl2FN3O3+ — CID 8710709

IUPAC[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]azanium
SMILESCc1ccc([N+](=O)[O-])c(NC(=O)C[NH2+][C@H](C)c2cc(F)c(Cl)cc2Cl)c1C
InChIInChI=1S/C18H18Cl2FN3O3/c1-9-4-5-16(24(26)27)18(10(9)2)23-17(25)8-22-11(3)12-6-15(21)14(20)7-13(12)19/h4-7,11,22H,8H2,1-3H3,(H,23,25)/p+1/t11-/m1/s1
InChIKeyDOAQPOUKAFGITF-LLVKDONJSA-O
MW415.27 g/mol
LogP3.92
Rot. Bonds6

About [(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]azanium

[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]azanium (PubChem CID 8710709) has the molecular formula C18H19Cl2FN3O3+ and a molecular weight of 415.27 g/mol. Its IUPAC name is [(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]azanium
PubChem CID8710709
Molecular FormulaC18H19Cl2FN3O3+
Molecular Weight415.27 g/mol
Exact Mass414.08
IUPAC Name[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]azanium
SMILESCc1ccc([N+](=O)[O-])c(NC(=O)C[NH2+][C@H](C)c2cc(F)c(Cl)cc2Cl)c1C
InChIInChI=1S/C18H18Cl2FN3O3/c1-9-4-5-16(24(26)27)18(10(9)2)23-17(25)8-22-11(3)12-6-15(21)14(20)7-13(12)19/h4-7,11,22H,8H2,1-3H3,(H,23,25)/p+1/t11-/m1/s1
InChIKeyDOAQPOUKAFGITF-LLVKDONJSA-O
XLogP3.92
TPSA88.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.27
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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

2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]-N-(2-methyl-6-nitrophenyl)acetamide
CID 9377822
benzhydryl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]azanium
CID 8548634
N-(2,3-dimethyl-6-nitrophenyl)-2-hydroxyacetamide
CID 16769548
[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]azanium
CID 9377834
2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-N-(2,3-dimethyl-6-nitrophenyl)acetamide
CID 8710365
[(1R)-1-(2,4-dichlorophenyl)ethyl]-[2-(2-nitroanilino)-2-oxoethyl]azanium
CID 9254285
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]azanium
CID 9377850
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-[(R)-furan-2-yl(phenyl)methyl]azanium
CID 8755839
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133198
[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-(3-methoxyanilino)-2-oxoethyl]azanium
CID 9377468
[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]azanium
CID 8639847
[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium
CID 9377247

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]azanium?
The IUPAC name of [(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]azanium (CID 8710709) is [(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]azanium.
What is the SMILES notation for [(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]azanium?
The canonical SMILES for [(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]azanium is Cc1ccc([N+](=O)[O-])c(NC(=O)C[NH2+][C@H](C)c2cc(F)c(Cl)cc2Cl)c1C.
What is the InChIKey of [(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]azanium?
The InChIKey is DOAQPOUKAFGITF-LLVKDONJSA-O. The full InChI is InChI=1S/C18H18Cl2FN3O3/c1-9-4-5-16(24(26)27)18(10(9)2)23-17(25)8-22-11(3)12-6-15(21)14(20)7-13(12)19/h4-7,11,22H,8H2,1-3H3,(H,23,25)/p+1/t11-/m1/s1.
What are the key properties of [(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]azanium?
[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]azanium has a molecular weight of 415.27 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]azanium is sourced from PubChem (CID 8710709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).