N-[3-(2,5-difluoroanilino)-3-oxopropyl]-4-nitrobenzamide

C16H13F2N3O4 — CID 4794523

IUPACN-[3-(2,5-difluoroanilino)-3-oxopropyl]-4-nitrobenzamide
SMILESO=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)Nc1cc(F)ccc1F
InChIInChI=1S/C16H13F2N3O4/c17-11-3-6-13(18)14(9-11)20-15(22)7-8-19-16(23)10-1-4-12(5-2-10)21(24)25/h1-6,9H,7-8H2,(H,19,23)(H,20,22)
InChIKeyNVDZZJXONVXYRK-UHFFFAOYSA-N
MW349.29 g/mol
LogP2.63
Rot. Bonds6

About N-[3-(2,5-difluoroanilino)-3-oxopropyl]-4-nitrobenzamide

N-[3-(2,5-difluoroanilino)-3-oxopropyl]-4-nitrobenzamide (PubChem CID 4794523) has the molecular formula C16H13F2N3O4 and a molecular weight of 349.29 g/mol. Its IUPAC name is N-[3-(2,5-difluoroanilino)-3-oxopropyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(2,5-difluoroanilino)-3-oxopropyl]-4-nitrobenzamide
PubChem CID4794523
Molecular FormulaC16H13F2N3O4
Molecular Weight349.29 g/mol
Exact Mass349.09
IUPAC NameN-[3-(2,5-difluoroanilino)-3-oxopropyl]-4-nitrobenzamide
SMILESO=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)Nc1cc(F)ccc1F
InChIInChI=1S/C16H13F2N3O4/c17-11-3-6-13(18)14(9-11)20-15(22)7-8-19-16(23)10-1-4-12(5-2-10)21(24)25/h1-6,9H,7-8H2,(H,19,23)(H,20,22)
InChIKeyNVDZZJXONVXYRK-UHFFFAOYSA-N
XLogP2.63
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.29
LogP ≤ 52.63
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

N-[3-(4-fluoro-2-methylanilino)-3-oxopropyl]-4-nitrobenzamide
CID 7751857
N-[4-(2,5-difluoroanilino)-4-oxobutyl]benzamide
CID 39753880
N-[3-(2-ethylanilino)-3-oxopropyl]-4-nitrobenzamide
CID 2674902
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]acetate
CID 7878304
N-(2,5-difluorophenyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 26360934
N,N'-bis(2-fluoro-5-nitrophenyl)pentanediamide
CID 3363812
N-[3-[2-(4-chlorobenzoyl)hydrazinyl]-3-oxopropyl]-4-nitrobenzamide
CID 2678141
N-[3-(4-bromoanilino)-3-oxopropyl]-4-nitrobenzamide
CID 2598747
N-(2-fluoro-5-nitrophenyl)butanamide
CID 909497
2-[3-[(4-nitrobenzoyl)amino]propanoylamino]acetic acid
CID 119171145
N-[3-[2-(2,5-dichlorobenzoyl)hydrazinyl]-3-oxopropyl]-4-nitrobenzamide
CID 18229739
N-[3-(3-chloro-4-methylanilino)-3-oxopropyl]-4-nitrobenzamide
CID 2665844

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,5-difluoroanilino)-3-oxopropyl]-4-nitrobenzamide?
The IUPAC name of N-[3-(2,5-difluoroanilino)-3-oxopropyl]-4-nitrobenzamide (CID 4794523) is N-[3-(2,5-difluoroanilino)-3-oxopropyl]-4-nitrobenzamide.
What is the SMILES notation for N-[3-(2,5-difluoroanilino)-3-oxopropyl]-4-nitrobenzamide?
The canonical SMILES for N-[3-(2,5-difluoroanilino)-3-oxopropyl]-4-nitrobenzamide is O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)Nc1cc(F)ccc1F.
What is the InChIKey of N-[3-(2,5-difluoroanilino)-3-oxopropyl]-4-nitrobenzamide?
The InChIKey is NVDZZJXONVXYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3O4/c17-11-3-6-13(18)14(9-11)20-15(22)7-8-19-16(23)10-1-4-12(5-2-10)21(24)25/h1-6,9H,7-8H2,(H,19,23)(H,20,22).
What are the key properties of N-[3-(2,5-difluoroanilino)-3-oxopropyl]-4-nitrobenzamide?
N-[3-(2,5-difluoroanilino)-3-oxopropyl]-4-nitrobenzamide has a molecular weight of 349.29 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,5-difluoroanilino)-3-oxopropyl]-4-nitrobenzamide is sourced from PubChem (CID 4794523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).