4,5-difluoro-N-(3-methoxypropyl)-N-methyl-2-nitrobenzamide

C12H14F2N2O4 — CID 63008756

IUPAC4,5-difluoro-N-(3-methoxypropyl)-N-methyl-2-nitrobenzamide
SMILESCOCCCN(C)C(=O)c1cc(F)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14F2N2O4/c1-15(4-3-5-20-2)12(17)8-6-9(13)10(14)7-11(8)16(18)19/h6-7H,3-5H2,1-2H3
InChIKeyQRKDCUDBFAJCKV-UHFFFAOYSA-N
MW288.25 g/mol
LogP1.98
Rot. Bonds6

About 4,5-difluoro-N-(3-methoxypropyl)-N-methyl-2-nitrobenzamide

4,5-difluoro-N-(3-methoxypropyl)-N-methyl-2-nitrobenzamide (PubChem CID 63008756) has the molecular formula C12H14F2N2O4 and a molecular weight of 288.25 g/mol. Its IUPAC name is 4,5-difluoro-N-(3-methoxypropyl)-N-methyl-2-nitrobenzamide.

Molecular Properties

Compound Name4,5-difluoro-N-(3-methoxypropyl)-N-methyl-2-nitrobenzamide
PubChem CID63008756
Molecular FormulaC12H14F2N2O4
Molecular Weight288.25 g/mol
Exact Mass288.09
IUPAC Name4,5-difluoro-N-(3-methoxypropyl)-N-methyl-2-nitrobenzamide
SMILESCOCCCN(C)C(=O)c1cc(F)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14F2N2O4/c1-15(4-3-5-20-2)12(17)8-6-9(13)10(14)7-11(8)16(18)19/h6-7H,3-5H2,1-2H3
InChIKeyQRKDCUDBFAJCKV-UHFFFAOYSA-N
XLogP1.98
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

4-fluoro-N-(3-methoxypropyl)-N-methyl-5-(methylamino)-2-nitrobenzamide
CID 63009858
5-(ethylamino)-4-fluoro-N-(2-methoxyethyl)-N-methyl-2-nitrobenzamide
CID 62176883
5-hydrazinyl-N-(3-methoxypropyl)-N-methyl-2-nitrobenzamide
CID 63007889
2-amino-6-fluoro-N-(3-methoxypropyl)-N-methyl-3-nitrobenzamide
CID 107123144
4,5-difluoro-N-(1H-imidazol-2-ylmethyl)-N-methyl-2-nitrobenzamide
CID 64511500
methyl 2-[(2,5-difluoro-4-nitrobenzoyl)-methylamino]acetate
CID 115880321
N-(2-hydroxyethyl)-4,5-dimethoxy-N-methyl-2-nitrobenzamide
CID 60652597
1-[4-[3-methoxypropyl(methyl)amino]-2-nitrophenyl]ethanone
CID 104529655
2,5-difluoro-N-methyl-3-nitro-N-pent-4-enylbenzamide
CID 107122329
5-amino-4-fluoro-N-(2-methoxyethyl)-2-nitrobenzamide
CID 62155193
5-chloro-N-(3-methoxypropyl)-N-methyl-2-(methylamino)benzamide
CID 63010043
2,5-difluoro-N-(2-hydroxy-3-methoxypropyl)-N-methyl-3-nitrobenzamide
CID 107121985

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-N-(3-methoxypropyl)-N-methyl-2-nitrobenzamide?
The IUPAC name of 4,5-difluoro-N-(3-methoxypropyl)-N-methyl-2-nitrobenzamide (CID 63008756) is 4,5-difluoro-N-(3-methoxypropyl)-N-methyl-2-nitrobenzamide.
What is the SMILES notation for 4,5-difluoro-N-(3-methoxypropyl)-N-methyl-2-nitrobenzamide?
The canonical SMILES for 4,5-difluoro-N-(3-methoxypropyl)-N-methyl-2-nitrobenzamide is COCCCN(C)C(=O)c1cc(F)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 4,5-difluoro-N-(3-methoxypropyl)-N-methyl-2-nitrobenzamide?
The InChIKey is QRKDCUDBFAJCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O4/c1-15(4-3-5-20-2)12(17)8-6-9(13)10(14)7-11(8)16(18)19/h6-7H,3-5H2,1-2H3.
What are the key properties of 4,5-difluoro-N-(3-methoxypropyl)-N-methyl-2-nitrobenzamide?
4,5-difluoro-N-(3-methoxypropyl)-N-methyl-2-nitrobenzamide has a molecular weight of 288.25 g/mol, XLogP of 1.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-N-(3-methoxypropyl)-N-methyl-2-nitrobenzamide is sourced from PubChem (CID 63008756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).