2-amino-6-fluoro-N-hexan-2-yl-3-nitrobenzamide

C13H18FN3O3 — CID 107123118

IUPAC2-amino-6-fluoro-N-hexan-2-yl-3-nitrobenzamide
SMILESCCCCC(C)NC(=O)c1c(F)ccc([N+](=O)[O-])c1N
InChIInChI=1S/C13H18FN3O3/c1-3-4-5-8(2)16-13(18)11-9(14)6-7-10(12(11)15)17(19)20/h6-8H,3-5,15H2,1-2H3,(H,16,18)
InChIKeyWMXAPFPRKKWJBM-UHFFFAOYSA-N
MW283.30 g/mol
LogP2.62
Rot. Bonds6

About 2-amino-6-fluoro-N-hexan-2-yl-3-nitrobenzamide

2-amino-6-fluoro-N-hexan-2-yl-3-nitrobenzamide (PubChem CID 107123118) has the molecular formula C13H18FN3O3 and a molecular weight of 283.30 g/mol. Its IUPAC name is 2-amino-6-fluoro-N-hexan-2-yl-3-nitrobenzamide.

Molecular Properties

Compound Name2-amino-6-fluoro-N-hexan-2-yl-3-nitrobenzamide
PubChem CID107123118
Molecular FormulaC13H18FN3O3
Molecular Weight283.30 g/mol
Exact Mass283.13
IUPAC Name2-amino-6-fluoro-N-hexan-2-yl-3-nitrobenzamide
SMILESCCCCC(C)NC(=O)c1c(F)ccc([N+](=O)[O-])c1N
InChIInChI=1S/C13H18FN3O3/c1-3-4-5-8(2)16-13(18)11-9(14)6-7-10(12(11)15)17(19)20/h6-8H,3-5,15H2,1-2H3,(H,16,18)
InChIKeyWMXAPFPRKKWJBM-UHFFFAOYSA-N
XLogP2.62
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 52.62
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-(4-methylpentan-2-yl)-3-nitrobenzamide
CID 107122944
2-amino-6-fluoro-N-(4-methylsulfinylbutan-2-yl)-3-nitrobenzamide
CID 107123362
2-amino-N-[1-(ethylamino)-1-oxopropan-2-yl]-6-fluoro-3-nitrobenzamide
CID 107123111
4-fluoro-N-hexan-2-yl-3-nitrobenzamide
CID 62198938
2-amino-6-fluoro-N-(3-methylbutyl)-3-nitrobenzamide
CID 107122826
2-amino-N-(2-ethylbutyl)-6-fluoro-3-nitrobenzamide
CID 107123381
2-amino-6-fluoro-N-(2-methylbutan-2-yl)-3-nitrobenzamide
CID 107122853
ethyl 2-[(2,6-difluoro-3-nitrobenzoyl)amino]propanoate
CID 79757786
2-amino-6-fluoro-3-nitro-N-propan-2-yl-N-propylbenzamide
CID 107122932
N-(4-ethylsulfanylbutan-2-yl)-2,6-difluoro-3-nitrobenzamide
CID 103740722

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-fluoro-N-hexan-2-yl-3-nitrobenzamide?
The IUPAC name of 2-amino-6-fluoro-N-hexan-2-yl-3-nitrobenzamide (CID 107123118) is 2-amino-6-fluoro-N-hexan-2-yl-3-nitrobenzamide.
What is the SMILES notation for 2-amino-6-fluoro-N-hexan-2-yl-3-nitrobenzamide?
The canonical SMILES for 2-amino-6-fluoro-N-hexan-2-yl-3-nitrobenzamide is CCCCC(C)NC(=O)c1c(F)ccc([N+](=O)[O-])c1N.
What is the InChIKey of 2-amino-6-fluoro-N-hexan-2-yl-3-nitrobenzamide?
The InChIKey is WMXAPFPRKKWJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O3/c1-3-4-5-8(2)16-13(18)11-9(14)6-7-10(12(11)15)17(19)20/h6-8H,3-5,15H2,1-2H3,(H,16,18).
What are the key properties of 2-amino-6-fluoro-N-hexan-2-yl-3-nitrobenzamide?
2-amino-6-fluoro-N-hexan-2-yl-3-nitrobenzamide has a molecular weight of 283.30 g/mol, XLogP of 2.62, 6 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-hexan-2-yl-3-nitrobenzamide is sourced from PubChem (CID 107123118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).