4-[(3,4-difluorophenyl)methyl-methylamino]-3-nitrobenzamide

C15H13F2N3O3 — CID 39985138

IUPAC4-[(3,4-difluorophenyl)methyl-methylamino]-3-nitrobenzamide
SMILESCN(Cc1ccc(F)c(F)c1)c1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H13F2N3O3/c1-19(8-9-2-4-11(16)12(17)6-9)13-5-3-10(15(18)21)7-14(13)20(22)23/h2-7H,8H2,1H3,(H2,18,21)
InChIKeyUWEPHWQWYCOEDV-UHFFFAOYSA-N
MW321.28 g/mol
LogP2.61
Rot. Bonds5

About 4-[(3,4-difluorophenyl)methyl-methylamino]-3-nitrobenzamide

4-[(3,4-difluorophenyl)methyl-methylamino]-3-nitrobenzamide (PubChem CID 39985138) has the molecular formula C15H13F2N3O3 and a molecular weight of 321.28 g/mol. Its IUPAC name is 4-[(3,4-difluorophenyl)methyl-methylamino]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[(3,4-difluorophenyl)methyl-methylamino]-3-nitrobenzamide
PubChem CID39985138
Molecular FormulaC15H13F2N3O3
Molecular Weight321.28 g/mol
Exact Mass321.09
IUPAC Name4-[(3,4-difluorophenyl)methyl-methylamino]-3-nitrobenzamide
SMILESCN(Cc1ccc(F)c(F)c1)c1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H13F2N3O3/c1-19(8-9-2-4-11(16)12(17)6-9)13-5-3-10(15(18)21)7-14(13)20(22)23/h2-7H,8H2,1H3,(H2,18,21)
InChIKeyUWEPHWQWYCOEDV-UHFFFAOYSA-N
XLogP2.61
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.28
LogP ≤ 52.61
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

4-[benzyl(methyl)amino]-3-nitrobenzamide
CID 4883612
4-[(4-chloro-3-fluorophenyl)methyl-methylamino]-3-nitrobenzenesulfonamide
CID 133431124
4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-nitrobenzamide
CID 4663817
4-[ethyl-[(3-fluorophenyl)methyl]amino]-3-nitrobenzamide
CID 24632860
ethyl 3-(4-carbamoyl-N-methyl-2-nitroanilino)propanoate
CID 62007159
4-[methyl(pyridin-4-ylmethyl)amino]-3-nitrobenzoic acid
CID 43420429
4-[(3,4-dimethoxyphenyl)methyl-methylamino]-3-nitro-N-propan-2-ylbenzamide
CID 46682288
3-amino-4-[(4-chlorophenyl)methyl-methylamino]benzamide
CID 61415166
1-[4-[furan-3-ylmethyl(methyl)amino]-3-nitrophenyl]ethanone
CID 47357912
1-[4-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-3-nitrophenyl]ethanone
CID 9338295
N-methyl-4-[(N-methyl-2,4-dinitroanilino)methyl]benzamide
CID 26448032
4-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-3-nitrobenzamide
CID 134051274

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-difluorophenyl)methyl-methylamino]-3-nitrobenzamide?
The IUPAC name of 4-[(3,4-difluorophenyl)methyl-methylamino]-3-nitrobenzamide (CID 39985138) is 4-[(3,4-difluorophenyl)methyl-methylamino]-3-nitrobenzamide.
What is the SMILES notation for 4-[(3,4-difluorophenyl)methyl-methylamino]-3-nitrobenzamide?
The canonical SMILES for 4-[(3,4-difluorophenyl)methyl-methylamino]-3-nitrobenzamide is CN(Cc1ccc(F)c(F)c1)c1ccc(C(N)=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(3,4-difluorophenyl)methyl-methylamino]-3-nitrobenzamide?
The InChIKey is UWEPHWQWYCOEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N3O3/c1-19(8-9-2-4-11(16)12(17)6-9)13-5-3-10(15(18)21)7-14(13)20(22)23/h2-7H,8H2,1H3,(H2,18,21).
What are the key properties of 4-[(3,4-difluorophenyl)methyl-methylamino]-3-nitrobenzamide?
4-[(3,4-difluorophenyl)methyl-methylamino]-3-nitrobenzamide has a molecular weight of 321.28 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-difluorophenyl)methyl-methylamino]-3-nitrobenzamide is sourced from PubChem (CID 39985138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).