N-(1-amino-3-methylbutan-2-yl)-2-fluoro-4-nitrobenzamide

C12H16FN3O3 — CID 65191293

IUPACN-(1-amino-3-methylbutan-2-yl)-2-fluoro-4-nitrobenzamide
SMILESCC(C)C(CN)NC(=O)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C12H16FN3O3/c1-7(2)11(6-14)15-12(17)9-4-3-8(16(18)19)5-10(9)13/h3-5,7,11H,6,14H2,1-2H3,(H,15,17)
InChIKeyIWIUUEIKSGEZOZ-UHFFFAOYSA-N
MW269.28 g/mol
LogP1.45
Rot. Bonds5

About N-(1-amino-3-methylbutan-2-yl)-2-fluoro-4-nitrobenzamide

N-(1-amino-3-methylbutan-2-yl)-2-fluoro-4-nitrobenzamide (PubChem CID 65191293) has the molecular formula C12H16FN3O3 and a molecular weight of 269.28 g/mol. Its IUPAC name is N-(1-amino-3-methylbutan-2-yl)-2-fluoro-4-nitrobenzamide.

Molecular Properties

Compound NameN-(1-amino-3-methylbutan-2-yl)-2-fluoro-4-nitrobenzamide
PubChem CID65191293
Molecular FormulaC12H16FN3O3
Molecular Weight269.28 g/mol
Exact Mass269.12
IUPAC NameN-(1-amino-3-methylbutan-2-yl)-2-fluoro-4-nitrobenzamide
SMILESCC(C)C(CN)NC(=O)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C12H16FN3O3/c1-7(2)11(6-14)15-12(17)9-4-3-8(16(18)19)5-10(9)13/h3-5,7,11H,6,14H2,1-2H3,(H,15,17)
InChIKeyIWIUUEIKSGEZOZ-UHFFFAOYSA-N
XLogP1.45
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 ≤ 51.45
H-Bond Donors ≤ 52
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

N-(1-bromo-3-methylbutan-2-yl)-2-fluoro-4-nitrobenzamide
CID 114316186
N-(5-bromopentan-2-yl)-2-fluoro-4-nitrobenzamide
CID 114316520
N-(1-amino-2,3-dimethylbutan-2-yl)-2-fluoro-4-nitrobenzamide
CID 81485966
2-[[(2-fluoro-4-nitrobenzoyl)amino]methyl]-3-methylbutanoic acid
CID 65215598
2-fluoro-4-nitro-N-(4-oxo-4-phenylbutan-2-yl)benzamide
CID 71919941
N-(1-chloro-3-methoxypropan-2-yl)-2-fluoro-4-nitrobenzamide
CID 106183058
N-(2-bromo-3-ethylpentyl)-2-fluoro-4-nitrobenzamide
CID 106288125
2-fluoro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-nitrobenzamide
CID 87021268
2,3-dimethylbutanoyl 2-fluoro-4-nitrobenzoate
CID 174851123
N-[(2S)-1-aminopropan-2-yl]-2-methyl-5-nitrobenzamide;hydrochloride
CID 120509207
3-[(2-fluoro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid
CID 66167285
3-[(2-fluoro-5-nitrobenzoyl)amino]butanoic acid
CID 43808757

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-3-methylbutan-2-yl)-2-fluoro-4-nitrobenzamide?
The IUPAC name of N-(1-amino-3-methylbutan-2-yl)-2-fluoro-4-nitrobenzamide (CID 65191293) is N-(1-amino-3-methylbutan-2-yl)-2-fluoro-4-nitrobenzamide.
What is the SMILES notation for N-(1-amino-3-methylbutan-2-yl)-2-fluoro-4-nitrobenzamide?
The canonical SMILES for N-(1-amino-3-methylbutan-2-yl)-2-fluoro-4-nitrobenzamide is CC(C)C(CN)NC(=O)c1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of N-(1-amino-3-methylbutan-2-yl)-2-fluoro-4-nitrobenzamide?
The InChIKey is IWIUUEIKSGEZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O3/c1-7(2)11(6-14)15-12(17)9-4-3-8(16(18)19)5-10(9)13/h3-5,7,11H,6,14H2,1-2H3,(H,15,17).
What are the key properties of N-(1-amino-3-methylbutan-2-yl)-2-fluoro-4-nitrobenzamide?
N-(1-amino-3-methylbutan-2-yl)-2-fluoro-4-nitrobenzamide has a molecular weight of 269.28 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-3-methylbutan-2-yl)-2-fluoro-4-nitrobenzamide is sourced from PubChem (CID 65191293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).