N-(1-bromobutan-2-yl)-3-fluoro-5-nitrobenzamide

C11H12BrFN2O3 — CID 114307815

IUPACN-(1-bromobutan-2-yl)-3-fluoro-5-nitrobenzamide
SMILESCCC(CBr)NC(=O)c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H12BrFN2O3/c1-2-9(6-12)14-11(16)7-3-8(13)5-10(4-7)15(17)18/h3-5,9H,2,6H2,1H3,(H,14,16)
InChIKeyJOQOGWPRIBRVMA-UHFFFAOYSA-N
MW319.13 g/mol
LogP2.64
Rot. Bonds5

About N-(1-bromobutan-2-yl)-3-fluoro-5-nitrobenzamide

N-(1-bromobutan-2-yl)-3-fluoro-5-nitrobenzamide (PubChem CID 114307815) has the molecular formula C11H12BrFN2O3 and a molecular weight of 319.13 g/mol. Its IUPAC name is N-(1-bromobutan-2-yl)-3-fluoro-5-nitrobenzamide.

Molecular Properties

Compound NameN-(1-bromobutan-2-yl)-3-fluoro-5-nitrobenzamide
PubChem CID114307815
Molecular FormulaC11H12BrFN2O3
Molecular Weight319.13 g/mol
Exact Mass318.00
IUPAC NameN-(1-bromobutan-2-yl)-3-fluoro-5-nitrobenzamide
SMILESCCC(CBr)NC(=O)c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H12BrFN2O3/c1-2-9(6-12)14-11(16)7-3-8(13)5-10(4-7)15(17)18/h3-5,9H,2,6H2,1H3,(H,14,16)
InChIKeyJOQOGWPRIBRVMA-UHFFFAOYSA-N
XLogP2.64
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.13
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

3-bromo-N-(1-bromobutan-2-yl)-5-nitrobenzamide
CID 114307736
N-(1-bromo-3-methoxypropan-2-yl)-3-fluoro-5-nitrobenzamide
CID 106184238
N-(1-bromo-3-methylbutan-2-yl)-3-fluoro-5-nitrobenzamide
CID 113276022
N-(4-bromobutan-2-yl)-3-fluoro-5-nitrobenzamide
CID 83180841
(2R)-2-[(3-fluoro-5-nitrobenzoyl)amino]butanoic acid
CID 81454210
3-fluoro-N-hex-1-yn-3-yl-5-nitrobenzamide
CID 103528571
N-hexan-3-yl-3,5-dinitrobenzamide
CID 140574363
N-(1-bromobutan-2-yl)-3,4,5-trifluorobenzamide
CID 114307677
N-(1-bromopropan-2-yl)-3-fluoro-N-methyl-5-nitrobenzamide
CID 104556115
N-(4-bromo-2-methylbutyl)-3-fluoro-5-nitrobenzamide
CID 113276169
3-fluoro-5-nitro-N-pentan-3-ylaniline
CID 60875735
N-(1-bromobutan-2-yl)-3,5-dichlorobenzamide
CID 114307803

Frequently Asked Questions

What is the IUPAC name of N-(1-bromobutan-2-yl)-3-fluoro-5-nitrobenzamide?
The IUPAC name of N-(1-bromobutan-2-yl)-3-fluoro-5-nitrobenzamide (CID 114307815) is N-(1-bromobutan-2-yl)-3-fluoro-5-nitrobenzamide.
What is the SMILES notation for N-(1-bromobutan-2-yl)-3-fluoro-5-nitrobenzamide?
The canonical SMILES for N-(1-bromobutan-2-yl)-3-fluoro-5-nitrobenzamide is CCC(CBr)NC(=O)c1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of N-(1-bromobutan-2-yl)-3-fluoro-5-nitrobenzamide?
The InChIKey is JOQOGWPRIBRVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN2O3/c1-2-9(6-12)14-11(16)7-3-8(13)5-10(4-7)15(17)18/h3-5,9H,2,6H2,1H3,(H,14,16).
What are the key properties of N-(1-bromobutan-2-yl)-3-fluoro-5-nitrobenzamide?
N-(1-bromobutan-2-yl)-3-fluoro-5-nitrobenzamide has a molecular weight of 319.13 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromobutan-2-yl)-3-fluoro-5-nitrobenzamide is sourced from PubChem (CID 114307815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).