2-amino-6-fluoro-N-(4-methylpentan-2-yl)-3-nitrobenzamide

C13H18FN3O3 — CID 107122944

IUPAC2-amino-6-fluoro-N-(4-methylpentan-2-yl)-3-nitrobenzamide
SMILESCC(C)CC(C)NC(=O)c1c(F)ccc([N+](=O)[O-])c1N
InChIInChI=1S/C13H18FN3O3/c1-7(2)6-8(3)16-13(18)11-9(14)4-5-10(12(11)15)17(19)20/h4-5,7-8H,6,15H2,1-3H3,(H,16,18)
InChIKeyZOHUZLZPPWICRQ-UHFFFAOYSA-N
MW283.30 g/mol
LogP2.48
Rot. Bonds5

About 2-amino-6-fluoro-N-(4-methylpentan-2-yl)-3-nitrobenzamide

2-amino-6-fluoro-N-(4-methylpentan-2-yl)-3-nitrobenzamide (PubChem CID 107122944) has the molecular formula C13H18FN3O3 and a molecular weight of 283.30 g/mol. Its IUPAC name is 2-amino-6-fluoro-N-(4-methylpentan-2-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name2-amino-6-fluoro-N-(4-methylpentan-2-yl)-3-nitrobenzamide
PubChem CID107122944
Molecular FormulaC13H18FN3O3
Molecular Weight283.30 g/mol
Exact Mass283.13
IUPAC Name2-amino-6-fluoro-N-(4-methylpentan-2-yl)-3-nitrobenzamide
SMILESCC(C)CC(C)NC(=O)c1c(F)ccc([N+](=O)[O-])c1N
InChIInChI=1S/C13H18FN3O3/c1-7(2)6-8(3)16-13(18)11-9(14)4-5-10(12(11)15)17(19)20/h4-5,7-8H,6,15H2,1-3H3,(H,16,18)
InChIKeyZOHUZLZPPWICRQ-UHFFFAOYSA-N
XLogP2.48
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-amino-6-fluoro-N-(5-methylhexan-2-yl)-3-nitrobenzamide
CID 107123180
2-amino-6-fluoro-N-(4-methoxybutan-2-yl)-3-nitrobenzamide
CID 107123219
2-amino-6-fluoro-N-hexan-2-yl-3-nitrobenzamide
CID 107123118
2-amino-6-fluoro-N-(4-methylsulfinylbutan-2-yl)-3-nitrobenzamide
CID 107123362
2-amino-6-fluoro-N-(3-methylbutyl)-3-nitrobenzamide
CID 107122826
2-amino-N-[1-(ethylamino)-1-oxopropan-2-yl]-6-fluoro-3-nitrobenzamide
CID 107123111
2-amino-N-(2-ethylbutyl)-6-fluoro-3-nitrobenzamide
CID 107123381
2-amino-6-fluoro-N-(2-methylbutan-2-yl)-3-nitrobenzamide
CID 107122853
2,6-difluoro-N-(1-methylsulfonylpropan-2-yl)-3-nitrobenzamide
CID 103740069
2-amino-6-fluoro-N-[2-(methylamino)-2-oxoethyl]-3-nitrobenzamide
CID 107122948
4-amino-N-(4-methylpentan-2-yl)-3-nitrobenzamide
CID 62154951
2-amino-N-ethyl-6-fluoro-N-(2-methylpropyl)-3-nitrobenzamide
CID 107122928

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-fluoro-N-(4-methylpentan-2-yl)-3-nitrobenzamide?
The IUPAC name of 2-amino-6-fluoro-N-(4-methylpentan-2-yl)-3-nitrobenzamide (CID 107122944) is 2-amino-6-fluoro-N-(4-methylpentan-2-yl)-3-nitrobenzamide.
What is the SMILES notation for 2-amino-6-fluoro-N-(4-methylpentan-2-yl)-3-nitrobenzamide?
The canonical SMILES for 2-amino-6-fluoro-N-(4-methylpentan-2-yl)-3-nitrobenzamide is CC(C)CC(C)NC(=O)c1c(F)ccc([N+](=O)[O-])c1N.
What is the InChIKey of 2-amino-6-fluoro-N-(4-methylpentan-2-yl)-3-nitrobenzamide?
The InChIKey is ZOHUZLZPPWICRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O3/c1-7(2)6-8(3)16-13(18)11-9(14)4-5-10(12(11)15)17(19)20/h4-5,7-8H,6,15H2,1-3H3,(H,16,18).
What are the key properties of 2-amino-6-fluoro-N-(4-methylpentan-2-yl)-3-nitrobenzamide?
2-amino-6-fluoro-N-(4-methylpentan-2-yl)-3-nitrobenzamide has a molecular weight of 283.30 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-fluoro-N-(4-methylpentan-2-yl)-3-nitrobenzamide is sourced from PubChem (CID 107122944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).