2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-N-methyl-5-nitrobenzamide

C16H15ClFN3O3 — CID 133431053

IUPAC2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-N-methyl-5-nitrobenzamide
SMILESCNC(=O)c1cc([N+](=O)[O-])ccc1N(C)Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C16H15ClFN3O3/c1-19-16(22)12-8-11(21(23)24)4-6-15(12)20(2)9-10-3-5-13(17)14(18)7-10/h3-8H,9H2,1-2H3,(H,19,22)
InChIKeyUHBUCRSPKOUEEJ-UHFFFAOYSA-N
MW351.77 g/mol
LogP3.38
Rot. Bonds5

About 2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-N-methyl-5-nitrobenzamide

2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-N-methyl-5-nitrobenzamide (PubChem CID 133431053) has the molecular formula C16H15ClFN3O3 and a molecular weight of 351.77 g/mol. Its IUPAC name is 2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-N-methyl-5-nitrobenzamide.

Molecular Properties

Compound Name2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-N-methyl-5-nitrobenzamide
PubChem CID133431053
Molecular FormulaC16H15ClFN3O3
Molecular Weight351.77 g/mol
Exact Mass351.08
IUPAC Name2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-N-methyl-5-nitrobenzamide
SMILESCNC(=O)c1cc([N+](=O)[O-])ccc1N(C)Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C16H15ClFN3O3/c1-19-16(22)12-8-11(21(23)24)4-6-15(12)20(2)9-10-3-5-13(17)14(18)7-10/h3-8H,9H2,1-2H3,(H,19,22)
InChIKeyUHBUCRSPKOUEEJ-UHFFFAOYSA-N
XLogP3.38
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.77
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-[(4-fluorophenyl)methyl-methylamino]-N-methyl-5-nitrobenzamide
CID 87020741
N-methyl-2-[methyl(3-methylbutyl)amino]-5-nitrobenzamide
CID 87021168
N-methyl-4-[(N-methyl-2,4-dinitroanilino)methyl]benzamide
CID 26448032
2-fluoro-N-methyl-5-nitrobenzamide
CID 43377394
2-(dimethylamino)-N-[(3-fluoro-4-methylphenyl)methyl]-5-nitrobenzamide
CID 34487244
methyl 2-[(4-chloro-3-fluorophenyl)methyl-methylamino]benzoate
CID 107885982
2-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-N-methyl-5-nitrobenzamide
CID 133411307
N-[(4-chloro-3-fluorophenyl)methyl]-N-methyl-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 133431010
2-chloro-N-(2,4-difluorophenyl)-N-methyl-5-nitrobenzamide
CID 122619129
2-chloro-N-ethyl-N-methyl-5-nitrobenzamide
CID 43243488
2-(dimethylamino)-N-[(4-methylsulfonylphenyl)methyl]-5-nitrobenzamide
CID 60553619
2-amino-N-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-5-nitrobenzamide
CID 100673050

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-N-methyl-5-nitrobenzamide?
The IUPAC name of 2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-N-methyl-5-nitrobenzamide (CID 133431053) is 2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-N-methyl-5-nitrobenzamide.
What is the SMILES notation for 2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-N-methyl-5-nitrobenzamide?
The canonical SMILES for 2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-N-methyl-5-nitrobenzamide is CNC(=O)c1cc([N+](=O)[O-])ccc1N(C)Cc1ccc(Cl)c(F)c1.
What is the InChIKey of 2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-N-methyl-5-nitrobenzamide?
The InChIKey is UHBUCRSPKOUEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFN3O3/c1-19-16(22)12-8-11(21(23)24)4-6-15(12)20(2)9-10-3-5-13(17)14(18)7-10/h3-8H,9H2,1-2H3,(H,19,22).
What are the key properties of 2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-N-methyl-5-nitrobenzamide?
2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-N-methyl-5-nitrobenzamide has a molecular weight of 351.77 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-N-methyl-5-nitrobenzamide is sourced from PubChem (CID 133431053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).