(2-chloro-6-fluorophenyl)methyl-methyl-[2-(4-nitroanilino)-2-oxoethyl]azanium

C16H16ClFN3O3+ — CID 9197353

IUPAC(2-chloro-6-fluorophenyl)methyl-methyl-[2-(4-nitroanilino)-2-oxoethyl]azanium
SMILESC[NH+](CC(=O)Nc1ccc([N+](=O)[O-])cc1)Cc1c(F)cccc1Cl
InChIInChI=1S/C16H15ClFN3O3/c1-20(9-13-14(17)3-2-4-15(13)18)10-16(22)19-11-5-7-12(8-6-11)21(23)24/h2-8H,9-10H2,1H3,(H,19,22)/p+1
InChIKeyZLNDGOWOLOIADW-UHFFFAOYSA-O
MW352.77 g/mol
LogP2.04
Rot. Bonds6

About (2-chloro-6-fluorophenyl)methyl-methyl-[2-(4-nitroanilino)-2-oxoethyl]azanium

(2-chloro-6-fluorophenyl)methyl-methyl-[2-(4-nitroanilino)-2-oxoethyl]azanium (PubChem CID 9197353) has the molecular formula C16H16ClFN3O3+ and a molecular weight of 352.77 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)methyl-methyl-[2-(4-nitroanilino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)methyl-methyl-[2-(4-nitroanilino)-2-oxoethyl]azanium
PubChem CID9197353
Molecular FormulaC16H16ClFN3O3+
Molecular Weight352.77 g/mol
Exact Mass352.09
IUPAC Name(2-chloro-6-fluorophenyl)methyl-methyl-[2-(4-nitroanilino)-2-oxoethyl]azanium
SMILESC[NH+](CC(=O)Nc1ccc([N+](=O)[O-])cc1)Cc1c(F)cccc1Cl
InChIInChI=1S/C16H15ClFN3O3/c1-20(9-13-14(17)3-2-4-15(13)18)10-16(22)19-11-5-7-12(8-6-11)21(23)24/h2-8H,9-10H2,1H3,(H,19,22)/p+1
InChIKeyZLNDGOWOLOIADW-UHFFFAOYSA-O
XLogP2.04
TPSA76.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.77
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(4-chloroanilino)-2-oxoethyl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium
CID 9197307
(2-chloro-6-fluorophenyl)methyl-[2-(3,5-dimethylanilino)-2-oxoethyl]-methylazanium
CID 2657931
[2-(2-chloroanilino)-2-oxoethyl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium
CID 2714090
(2-chloro-6-fluorophenyl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9197236
(2-chloro-6-fluorophenyl)methyl-[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl]-methylazanium
CID 9197276
(2-chloro-6-fluorophenyl)methyl-methyl-[2-oxo-2-(3-sulfamoylanilino)ethyl]azanium
CID 9197414
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium
CID 9197253
(2-chloro-6-fluorophenyl)methyl-[2-(2-methoxycarbonylanilino)-2-oxoethyl]-methylazanium
CID 9197321
(2-chloro-6-fluorophenyl)methyl-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-methylazanium
CID 9197230
(2-chloro-6-fluorophenyl)methyl-methyl-[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl]azanium
CID 2657945
(2-chloro-6-fluorophenyl)methyl-methyl-[(5-nitro-2-oxo-1-pyridinyl)methyl]azanium
CID 9243923
(2,3-dichlorophenyl)methyl-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9039568

Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)methyl-methyl-[2-(4-nitroanilino)-2-oxoethyl]azanium?
The IUPAC name of (2-chloro-6-fluorophenyl)methyl-methyl-[2-(4-nitroanilino)-2-oxoethyl]azanium (CID 9197353) is (2-chloro-6-fluorophenyl)methyl-methyl-[2-(4-nitroanilino)-2-oxoethyl]azanium.
What is the SMILES notation for (2-chloro-6-fluorophenyl)methyl-methyl-[2-(4-nitroanilino)-2-oxoethyl]azanium?
The canonical SMILES for (2-chloro-6-fluorophenyl)methyl-methyl-[2-(4-nitroanilino)-2-oxoethyl]azanium is C[NH+](CC(=O)Nc1ccc([N+](=O)[O-])cc1)Cc1c(F)cccc1Cl.
What is the InChIKey of (2-chloro-6-fluorophenyl)methyl-methyl-[2-(4-nitroanilino)-2-oxoethyl]azanium?
The InChIKey is ZLNDGOWOLOIADW-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H15ClFN3O3/c1-20(9-13-14(17)3-2-4-15(13)18)10-16(22)19-11-5-7-12(8-6-11)21(23)24/h2-8H,9-10H2,1H3,(H,19,22)/p+1.
What are the key properties of (2-chloro-6-fluorophenyl)methyl-methyl-[2-(4-nitroanilino)-2-oxoethyl]azanium?
(2-chloro-6-fluorophenyl)methyl-methyl-[2-(4-nitroanilino)-2-oxoethyl]azanium has a molecular weight of 352.77 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)methyl-methyl-[2-(4-nitroanilino)-2-oxoethyl]azanium is sourced from PubChem (CID 9197353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).