2-amino-6-fluoro-N-(3-methylbutyl)-3-nitrobenzamide

C12H16FN3O3 — CID 107122826

IUPAC2-amino-6-fluoro-N-(3-methylbutyl)-3-nitrobenzamide
SMILESCC(C)CCNC(=O)c1c(F)ccc([N+](=O)[O-])c1N
InChIInChI=1S/C12H16FN3O3/c1-7(2)5-6-15-12(17)10-8(13)3-4-9(11(10)14)16(18)19/h3-4,7H,5-6,14H2,1-2H3,(H,15,17)
InChIKeyNBWQHUFKRLCKQT-UHFFFAOYSA-N
MW269.28 g/mol
LogP2.09
Rot. Bonds5

About 2-amino-6-fluoro-N-(3-methylbutyl)-3-nitrobenzamide

2-amino-6-fluoro-N-(3-methylbutyl)-3-nitrobenzamide (PubChem CID 107122826) has the molecular formula C12H16FN3O3 and a molecular weight of 269.28 g/mol. Its IUPAC name is 2-amino-6-fluoro-N-(3-methylbutyl)-3-nitrobenzamide.

Molecular Properties

Compound Name2-amino-6-fluoro-N-(3-methylbutyl)-3-nitrobenzamide
PubChem CID107122826
Molecular FormulaC12H16FN3O3
Molecular Weight269.28 g/mol
Exact Mass269.12
IUPAC Name2-amino-6-fluoro-N-(3-methylbutyl)-3-nitrobenzamide
SMILESCC(C)CCNC(=O)c1c(F)ccc([N+](=O)[O-])c1N
InChIInChI=1S/C12H16FN3O3/c1-7(2)5-6-15-12(17)10-8(13)3-4-9(11(10)14)16(18)19/h3-4,7H,5-6,14H2,1-2H3,(H,15,17)
InChIKeyNBWQHUFKRLCKQT-UHFFFAOYSA-N
XLogP2.09
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 52.09
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-methylpentan-2-yl)-3-nitrobenzamide
CID 107122944
2-amino-N-(2-ethylbutyl)-6-fluoro-3-nitrobenzamide
CID 107123381
2-amino-6-fluoro-3-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide
CID 106432962
2-amino-N-ethyl-6-fluoro-N-(2-methylpropyl)-3-nitrobenzamide
CID 107122928
2-amino-6-fluoro-N-[2-(methylamino)-2-oxoethyl]-3-nitrobenzamide
CID 107122948
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-N-[1-(ethylamino)-1-oxopropan-2-yl]-6-fluoro-3-nitrobenzamide
CID 107123111
2-amino-6-fluoro-N-(4-methylsulfinylbutan-2-yl)-3-nitrobenzamide
CID 107123362
2-amino-6-fluoro-N-(2-methylbutan-2-yl)-3-nitrobenzamide
CID 107122853
2-amino-6-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-3-nitrobenzamide
CID 107123230

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-fluoro-N-(3-methylbutyl)-3-nitrobenzamide?
The IUPAC name of 2-amino-6-fluoro-N-(3-methylbutyl)-3-nitrobenzamide (CID 107122826) is 2-amino-6-fluoro-N-(3-methylbutyl)-3-nitrobenzamide.
What is the SMILES notation for 2-amino-6-fluoro-N-(3-methylbutyl)-3-nitrobenzamide?
The canonical SMILES for 2-amino-6-fluoro-N-(3-methylbutyl)-3-nitrobenzamide is CC(C)CCNC(=O)c1c(F)ccc([N+](=O)[O-])c1N.
What is the InChIKey of 2-amino-6-fluoro-N-(3-methylbutyl)-3-nitrobenzamide?
The InChIKey is NBWQHUFKRLCKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O3/c1-7(2)5-6-15-12(17)10-8(13)3-4-9(11(10)14)16(18)19/h3-4,7H,5-6,14H2,1-2H3,(H,15,17).
What are the key properties of 2-amino-6-fluoro-N-(3-methylbutyl)-3-nitrobenzamide?
2-amino-6-fluoro-N-(3-methylbutyl)-3-nitrobenzamide has a molecular weight of 269.28 g/mol, XLogP of 2.09, 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-(3-methylbutyl)-3-nitrobenzamide is sourced from PubChem (CID 107122826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).