N-butan-2-yl-N-butyl-5-fluoro-2-nitrobenzamide

C15H21FN2O3 — CID 61051050

IUPACN-butan-2-yl-N-butyl-5-fluoro-2-nitrobenzamide
SMILESCCCCN(C(=O)c1cc(F)ccc1[N+](=O)[O-])C(C)CC
InChIInChI=1S/C15H21FN2O3/c1-4-6-9-17(11(3)5-2)15(19)13-10-12(16)7-8-14(13)18(20)21/h7-8,10-11H,4-6,9H2,1-3H3
InChIKeyBOKITWDLJBJNII-UHFFFAOYSA-N
MW296.34 g/mol
LogP3.77
Rot. Bonds7

About N-butan-2-yl-N-butyl-5-fluoro-2-nitrobenzamide

N-butan-2-yl-N-butyl-5-fluoro-2-nitrobenzamide (PubChem CID 61051050) has the molecular formula C15H21FN2O3 and a molecular weight of 296.34 g/mol. Its IUPAC name is N-butan-2-yl-N-butyl-5-fluoro-2-nitrobenzamide.

Molecular Properties

Compound NameN-butan-2-yl-N-butyl-5-fluoro-2-nitrobenzamide
PubChem CID61051050
Molecular FormulaC15H21FN2O3
Molecular Weight296.34 g/mol
Exact Mass296.15
IUPAC NameN-butan-2-yl-N-butyl-5-fluoro-2-nitrobenzamide
SMILESCCCCN(C(=O)c1cc(F)ccc1[N+](=O)[O-])C(C)CC
InChIInChI=1S/C15H21FN2O3/c1-4-6-9-17(11(3)5-2)15(19)13-10-12(16)7-8-14(13)18(20)21/h7-8,10-11H,4-6,9H2,1-3H3
InChIKeyBOKITWDLJBJNII-UHFFFAOYSA-N
XLogP3.77
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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5-fluoro-N-hexyl-2-nitrobenzamide
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N-butan-2-yl-N-butyl-2-fluoro-4-methylbenzamide
CID 79778285
N-butan-2-yl-N-butyl-2-fluoro-4-hydroxybenzamide
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3-[ethyl-(5-fluoro-2-nitrobenzoyl)amino]propanoic acid
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2-amino-N-butan-2-yl-N-butyl-5-nitropyridine-3-carboxamide
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CID 119659936

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-butyl-5-fluoro-2-nitrobenzamide?
The IUPAC name of N-butan-2-yl-N-butyl-5-fluoro-2-nitrobenzamide (CID 61051050) is N-butan-2-yl-N-butyl-5-fluoro-2-nitrobenzamide.
What is the SMILES notation for N-butan-2-yl-N-butyl-5-fluoro-2-nitrobenzamide?
The canonical SMILES for N-butan-2-yl-N-butyl-5-fluoro-2-nitrobenzamide is CCCCN(C(=O)c1cc(F)ccc1[N+](=O)[O-])C(C)CC.
What is the InChIKey of N-butan-2-yl-N-butyl-5-fluoro-2-nitrobenzamide?
The InChIKey is BOKITWDLJBJNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O3/c1-4-6-9-17(11(3)5-2)15(19)13-10-12(16)7-8-14(13)18(20)21/h7-8,10-11H,4-6,9H2,1-3H3.
What are the key properties of N-butan-2-yl-N-butyl-5-fluoro-2-nitrobenzamide?
N-butan-2-yl-N-butyl-5-fluoro-2-nitrobenzamide has a molecular weight of 296.34 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-N-butyl-5-fluoro-2-nitrobenzamide is sourced from PubChem (CID 61051050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).