3-(difluoromethoxy)-N-[2-(2-nitroanilino)ethyl]benzamide

C16H15F2N3O4 — CID 9278108

IUPAC3-(difluoromethoxy)-N-[2-(2-nitroanilino)ethyl]benzamide
SMILESO=C(NCCNc1ccccc1[N+](=O)[O-])c1cccc(OC(F)F)c1
InChIInChI=1S/C16H15F2N3O4/c17-16(18)25-12-5-3-4-11(10-12)15(22)20-9-8-19-13-6-1-2-7-14(13)21(23)24/h1-7,10,16,19H,8-9H2,(H,20,22)
InChIKeyGGPFXGILHWCORU-UHFFFAOYSA-N
MW351.31 g/mol
LogP3.04
Rot. Bonds8

About 3-(difluoromethoxy)-N-[2-(2-nitroanilino)ethyl]benzamide

3-(difluoromethoxy)-N-[2-(2-nitroanilino)ethyl]benzamide (PubChem CID 9278108) has the molecular formula C16H15F2N3O4 and a molecular weight of 351.31 g/mol. Its IUPAC name is 3-(difluoromethoxy)-N-[2-(2-nitroanilino)ethyl]benzamide.

Molecular Properties

Compound Name3-(difluoromethoxy)-N-[2-(2-nitroanilino)ethyl]benzamide
PubChem CID9278108
Molecular FormulaC16H15F2N3O4
Molecular Weight351.31 g/mol
Exact Mass351.10
IUPAC Name3-(difluoromethoxy)-N-[2-(2-nitroanilino)ethyl]benzamide
SMILESO=C(NCCNc1ccccc1[N+](=O)[O-])c1cccc(OC(F)F)c1
InChIInChI=1S/C16H15F2N3O4/c17-16(18)25-12-5-3-4-11(10-12)15(22)20-9-8-19-13-6-1-2-7-14(13)21(23)24/h1-7,10,16,19H,8-9H2,(H,20,22)
InChIKeyGGPFXGILHWCORU-UHFFFAOYSA-N
XLogP3.04
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.31
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

3-methoxy-N-[2-[2-(2-nitroanilino)ethylamino]-2-oxoethyl]benzamide
CID 9278422
3,5-dimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278183
3-(methoxymethyl)-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278890
3,4-dimethyl-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278238
3,4-dimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278136
3-(methanesulfonamido)-N-[2-(2-nitroanilino)ethyl]benzamide
CID 41275762
N-[2-(2-nitroanilino)ethyl]-4-(propan-2-yloxymethyl)benzamide
CID 9278940
methyl N-[2-(2-nitroanilino)ethyl]carbamate
CID 23551562
2,4-difluoro-N-[2-(2-nitroanilino)ethyl]benzamide
CID 46655559
N-(5-chloropentyl)-3-(difluoromethoxy)benzamide
CID 107321329
3-methoxy-N-[2-(2-nitroanilino)ethyl]-4-prop-2-enoxybenzamide
CID 41275702
2,4,5-trimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278201

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-N-[2-(2-nitroanilino)ethyl]benzamide?
The IUPAC name of 3-(difluoromethoxy)-N-[2-(2-nitroanilino)ethyl]benzamide (CID 9278108) is 3-(difluoromethoxy)-N-[2-(2-nitroanilino)ethyl]benzamide.
What is the SMILES notation for 3-(difluoromethoxy)-N-[2-(2-nitroanilino)ethyl]benzamide?
The canonical SMILES for 3-(difluoromethoxy)-N-[2-(2-nitroanilino)ethyl]benzamide is O=C(NCCNc1ccccc1[N+](=O)[O-])c1cccc(OC(F)F)c1.
What is the InChIKey of 3-(difluoromethoxy)-N-[2-(2-nitroanilino)ethyl]benzamide?
The InChIKey is GGPFXGILHWCORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N3O4/c17-16(18)25-12-5-3-4-11(10-12)15(22)20-9-8-19-13-6-1-2-7-14(13)21(23)24/h1-7,10,16,19H,8-9H2,(H,20,22).
What are the key properties of 3-(difluoromethoxy)-N-[2-(2-nitroanilino)ethyl]benzamide?
3-(difluoromethoxy)-N-[2-(2-nitroanilino)ethyl]benzamide has a molecular weight of 351.31 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-N-[2-(2-nitroanilino)ethyl]benzamide is sourced from PubChem (CID 9278108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).