5-amino-4-fluoro-N-(2-methoxy-2-methylpropyl)-2-nitrobenzamide

C12H16FN3O4 — CID 104765639

IUPAC5-amino-4-fluoro-N-(2-methoxy-2-methylpropyl)-2-nitrobenzamide
SMILESCOC(C)(C)CNC(=O)c1cc(N)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16FN3O4/c1-12(2,20-3)6-15-11(17)7-4-9(14)8(13)5-10(7)16(18)19/h4-5H,6,14H2,1-3H3,(H,15,17)
InChIKeyBBAUPPKCIKRVQT-UHFFFAOYSA-N
MW285.28 g/mol
LogP1.47
Rot. Bonds5

About 5-amino-4-fluoro-N-(2-methoxy-2-methylpropyl)-2-nitrobenzamide

5-amino-4-fluoro-N-(2-methoxy-2-methylpropyl)-2-nitrobenzamide (PubChem CID 104765639) has the molecular formula C12H16FN3O4 and a molecular weight of 285.28 g/mol. Its IUPAC name is 5-amino-4-fluoro-N-(2-methoxy-2-methylpropyl)-2-nitrobenzamide.

Molecular Properties

Compound Name5-amino-4-fluoro-N-(2-methoxy-2-methylpropyl)-2-nitrobenzamide
PubChem CID104765639
Molecular FormulaC12H16FN3O4
Molecular Weight285.28 g/mol
Exact Mass285.11
IUPAC Name5-amino-4-fluoro-N-(2-methoxy-2-methylpropyl)-2-nitrobenzamide
SMILESCOC(C)(C)CNC(=O)c1cc(N)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16FN3O4/c1-12(2,20-3)6-15-11(17)7-4-9(14)8(13)5-10(7)16(18)19/h4-5H,6,14H2,1-3H3,(H,15,17)
InChIKeyBBAUPPKCIKRVQT-UHFFFAOYSA-N
XLogP1.47
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

5-amino-4-fluoro-N-(2-methoxyethyl)-2-nitrobenzamide
CID 62155193
5-fluoro-N-(2-methoxy-2-methylpropyl)-2-nitrobenzamide
CID 115661140
5-amino-N-[2-(carbamoylamino)ethyl]-4-fluoro-2-nitrobenzamide
CID 83114921
4,5-difluoro-N-(2-hydroxy-2-methylpropyl)-2-nitrobenzamide
CID 65107214
5-amino-N-(3,3-dimethylbutan-2-yl)-4-fluoro-2-nitrobenzamide
CID 104829906
N-(2,2-dimethylbutyl)-4,5-difluoro-2-nitrobenzamide
CID 103461088
3-amino-N-(2-methoxy-2-methylpropyl)-2-nitrobenzamide
CID 104765683
2-amino-4,5-dimethoxy-N-(2-methoxy-2-methylpropyl)benzamide
CID 104758258
5-amino-4-fluoro-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-nitrobenzamide
CID 62185312
5-amino-N-butan-2-yl-4-fluoro-2-nitrobenzamide
CID 55043102
5-amino-N-(2-ethoxy-2-methylpropyl)-2,4-difluorobenzamide
CID 114940280
4-amino-3,5-difluoro-N-(2-methoxy-2-methylpropyl)benzamide
CID 104765666

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-fluoro-N-(2-methoxy-2-methylpropyl)-2-nitrobenzamide?
The IUPAC name of 5-amino-4-fluoro-N-(2-methoxy-2-methylpropyl)-2-nitrobenzamide (CID 104765639) is 5-amino-4-fluoro-N-(2-methoxy-2-methylpropyl)-2-nitrobenzamide.
What is the SMILES notation for 5-amino-4-fluoro-N-(2-methoxy-2-methylpropyl)-2-nitrobenzamide?
The canonical SMILES for 5-amino-4-fluoro-N-(2-methoxy-2-methylpropyl)-2-nitrobenzamide is COC(C)(C)CNC(=O)c1cc(N)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 5-amino-4-fluoro-N-(2-methoxy-2-methylpropyl)-2-nitrobenzamide?
The InChIKey is BBAUPPKCIKRVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O4/c1-12(2,20-3)6-15-11(17)7-4-9(14)8(13)5-10(7)16(18)19/h4-5H,6,14H2,1-3H3,(H,15,17).
What are the key properties of 5-amino-4-fluoro-N-(2-methoxy-2-methylpropyl)-2-nitrobenzamide?
5-amino-4-fluoro-N-(2-methoxy-2-methylpropyl)-2-nitrobenzamide has a molecular weight of 285.28 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-fluoro-N-(2-methoxy-2-methylpropyl)-2-nitrobenzamide is sourced from PubChem (CID 104765639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).