N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-2-nitrobenzamide

C16H14FN3O4 — CID 18112696

IUPACN-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-2-nitrobenzamide
SMILESCN(CC(=O)Nc1ccc(F)cc1)C(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H14FN3O4/c1-19(10-15(21)18-12-8-6-11(17)7-9-12)16(22)13-4-2-3-5-14(13)20(23)24/h2-9H,10H2,1H3,(H,18,21)
InChIKeyFHOGUHOFOOOJGB-UHFFFAOYSA-N
MW331.30 g/mol
LogP2.44
Rot. Bonds5

About N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-2-nitrobenzamide

N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-2-nitrobenzamide (PubChem CID 18112696) has the molecular formula C16H14FN3O4 and a molecular weight of 331.30 g/mol. Its IUPAC name is N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-2-nitrobenzamide
PubChem CID18112696
Molecular FormulaC16H14FN3O4
Molecular Weight331.30 g/mol
Exact Mass331.10
IUPAC NameN-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-2-nitrobenzamide
SMILESCN(CC(=O)Nc1ccc(F)cc1)C(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H14FN3O4/c1-19(10-15(21)18-12-8-6-11(17)7-9-12)16(22)13-4-2-3-5-14(13)20(23)24/h2-9H,10H2,1H3,(H,18,21)
InChIKeyFHOGUHOFOOOJGB-UHFFFAOYSA-N
XLogP2.44
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.30
LogP ≤ 52.44
H-Bond Donors ≤ 51
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

N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-2-nitrobenzamide
CID 31182781
N,2-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-nitrobenzamide
CID 26863291
2,3-dichloro-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylbenzamide
CID 18112706
N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-4-methylsulfonyl-3-nitrobenzamide
CID 9441312
2-(4-fluoro-N-methyl-2-nitroanilino)-N-(4-fluorophenyl)acetamide
CID 9183880
2-[(4-fluorophenyl)carbamoyl-methylamino]-N-phenylacetamide
CID 134121107
2-ethoxy-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylpyridine-3-carboxamide
CID 2468311
N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-2-morpholin-4-yl-5-nitrobenzamide
CID 24686723
2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-N-phenylacetamide
CID 2608827
N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-2-(2-nitrophenyl)acetamide
CID 9439693
N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-5-(4-nitrophenyl)furan-2-carboxamide
CID 9440883
N-methyl-2-nitro-N-[(2-nitrophenyl)methyl]benzamide
CID 46413108

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-2-nitrobenzamide?
The IUPAC name of N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-2-nitrobenzamide (CID 18112696) is N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-2-nitrobenzamide.
What is the SMILES notation for N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-2-nitrobenzamide?
The canonical SMILES for N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-2-nitrobenzamide is CN(CC(=O)Nc1ccc(F)cc1)C(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-2-nitrobenzamide?
The InChIKey is FHOGUHOFOOOJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O4/c1-19(10-15(21)18-12-8-6-11(17)7-9-12)16(22)13-4-2-3-5-14(13)20(23)24/h2-9H,10H2,1H3,(H,18,21).
What are the key properties of N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-2-nitrobenzamide?
N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-2-nitrobenzamide has a molecular weight of 331.30 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-2-nitrobenzamide is sourced from PubChem (CID 18112696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).