[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-[[4-(difluoromethoxy)phenyl]methyl]-methylazanium

C17H17ClF2N3O4+ — CID 9024087

IUPAC[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-[[4-(difluoromethoxy)phenyl]methyl]-methylazanium
SMILESC[NH+](CC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-])Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C17H16ClF2N3O4/c1-22(9-11-2-5-13(6-3-11)27-17(19)20)10-16(24)21-14-7-4-12(18)8-15(14)23(25)26/h2-8,17H,9-10H2,1H3,(H,21,24)/p+1
InChIKeyKVUFEABGBGHKMF-UHFFFAOYSA-O
MW400.79 g/mol
LogP2.50
Rot. Bonds8

About [2-(4-chloro-2-nitroanilino)-2-oxoethyl]-[[4-(difluoromethoxy)phenyl]methyl]-methylazanium

[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-[[4-(difluoromethoxy)phenyl]methyl]-methylazanium (PubChem CID 9024087) has the molecular formula C17H17ClF2N3O4+ and a molecular weight of 400.79 g/mol. Its IUPAC name is [2-(4-chloro-2-nitroanilino)-2-oxoethyl]-[[4-(difluoromethoxy)phenyl]methyl]-methylazanium.

Molecular Properties

Compound Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-[[4-(difluoromethoxy)phenyl]methyl]-methylazanium
PubChem CID9024087
Molecular FormulaC17H17ClF2N3O4+
Molecular Weight400.79 g/mol
Exact Mass400.09
IUPAC Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-[[4-(difluoromethoxy)phenyl]methyl]-methylazanium
SMILESC[NH+](CC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-])Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C17H16ClF2N3O4/c1-22(9-11-2-5-13(6-3-11)27-17(19)20)10-16(24)21-14-7-4-12(18)8-15(14)23(25)26/h2-8,17H,9-10H2,1H3,(H,21,24)/p+1
InChIKeyKVUFEABGBGHKMF-UHFFFAOYSA-O
XLogP2.50
TPSA85.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.79
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-chloro-2-nitroanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]-methylazanium
CID 8778299
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]-[[4-(difluoromethoxy)phenyl]methyl]-methylazanium
CID 9023767
[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-[[4-(difluoromethoxy)phenyl]methyl]-methylazanium
CID 9024107
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-[[4-(difluoromethoxy)phenyl]methyl]-methylazanium
CID 9023807
benzyl-[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-methylazanium
CID 8901362
[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium
CID 8965814
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium
CID 9168237
4-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-2-nitrobenzamide
CID 42006811
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium
CID 9028860
[4-(difluoromethoxy)phenyl]methyl-methyl-[2-(methylcarbamoylamino)-2-oxoethyl]azanium
CID 8709316
4-chloro-N-[4-(difluoromethoxy)phenyl]-2-nitrobenzamide
CID 9405128
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium
CID 9168147

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl]-[[4-(difluoromethoxy)phenyl]methyl]-methylazanium?
The IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl]-[[4-(difluoromethoxy)phenyl]methyl]-methylazanium (CID 9024087) is [2-(4-chloro-2-nitroanilino)-2-oxoethyl]-[[4-(difluoromethoxy)phenyl]methyl]-methylazanium.
What is the SMILES notation for [2-(4-chloro-2-nitroanilino)-2-oxoethyl]-[[4-(difluoromethoxy)phenyl]methyl]-methylazanium?
The canonical SMILES for [2-(4-chloro-2-nitroanilino)-2-oxoethyl]-[[4-(difluoromethoxy)phenyl]methyl]-methylazanium is C[NH+](CC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-])Cc1ccc(OC(F)F)cc1.
What is the InChIKey of [2-(4-chloro-2-nitroanilino)-2-oxoethyl]-[[4-(difluoromethoxy)phenyl]methyl]-methylazanium?
The InChIKey is KVUFEABGBGHKMF-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H16ClF2N3O4/c1-22(9-11-2-5-13(6-3-11)27-17(19)20)10-16(24)21-14-7-4-12(18)8-15(14)23(25)26/h2-8,17H,9-10H2,1H3,(H,21,24)/p+1.
What are the key properties of [2-(4-chloro-2-nitroanilino)-2-oxoethyl]-[[4-(difluoromethoxy)phenyl]methyl]-methylazanium?
[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-[[4-(difluoromethoxy)phenyl]methyl]-methylazanium has a molecular weight of 400.79 g/mol, XLogP of 2.50, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-nitroanilino)-2-oxoethyl]-[[4-(difluoromethoxy)phenyl]methyl]-methylazanium is sourced from PubChem (CID 9024087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).