N-(5-bromopentan-2-yl)-2-fluoro-4-nitrobenzamide

C12H14BrFN2O3 — CID 114316520

IUPACN-(5-bromopentan-2-yl)-2-fluoro-4-nitrobenzamide
SMILESCC(CCCBr)NC(=O)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C12H14BrFN2O3/c1-8(3-2-6-13)15-12(17)10-5-4-9(16(18)19)7-11(10)14/h4-5,7-8H,2-3,6H2,1H3,(H,15,17)
InChIKeyOBZKVAGIKGADIU-UHFFFAOYSA-N
MW333.16 g/mol
LogP3.03
Rot. Bonds6

About N-(5-bromopentan-2-yl)-2-fluoro-4-nitrobenzamide

N-(5-bromopentan-2-yl)-2-fluoro-4-nitrobenzamide (PubChem CID 114316520) has the molecular formula C12H14BrFN2O3 and a molecular weight of 333.16 g/mol. Its IUPAC name is N-(5-bromopentan-2-yl)-2-fluoro-4-nitrobenzamide.

Molecular Properties

Compound NameN-(5-bromopentan-2-yl)-2-fluoro-4-nitrobenzamide
PubChem CID114316520
Molecular FormulaC12H14BrFN2O3
Molecular Weight333.16 g/mol
Exact Mass332.02
IUPAC NameN-(5-bromopentan-2-yl)-2-fluoro-4-nitrobenzamide
SMILESCC(CCCBr)NC(=O)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C12H14BrFN2O3/c1-8(3-2-6-13)15-12(17)10-5-4-9(16(18)19)7-11(10)14/h4-5,7-8H,2-3,6H2,1H3,(H,15,17)
InChIKeyOBZKVAGIKGADIU-UHFFFAOYSA-N
XLogP3.03
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.16
LogP ≤ 53.03
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

N-(1-bromo-3-methylbutan-2-yl)-2-fluoro-4-nitrobenzamide
CID 114316186
N-(1-amino-3-methylbutan-2-yl)-2-fluoro-4-nitrobenzamide
CID 65191293
2-fluoro-4-nitro-N-(4-oxo-4-phenylbutan-2-yl)benzamide
CID 71919941
5-[(2-fluoro-5-nitrobenzoyl)amino]hexanoic acid
CID 82845763
N-(5-bromopentan-2-yl)-2,5-difluorobenzamide
CID 114316646
3-[(2-fluoro-5-nitrobenzoyl)amino]butanoic acid
CID 43808757
2-fluoro-N-(4-hydroxypentan-2-yl)-5-nitrobenzamide
CID 113376183
2-amino-N-(4-methoxybutan-2-yl)-5-nitrobenzamide
CID 64605955
N-(5-bromopentan-2-yl)-3-fluoropyridine-4-carboxamide
CID 114316575
N-(4-ethylsulfanylbutan-2-yl)-2-fluoro-5-nitrobenzamide
CID 115666714
N-(1-chloro-3-methoxypropan-2-yl)-2-fluoro-4-nitrobenzamide
CID 106183058
2-[[(2-fluoro-4-nitrobenzoyl)amino]methyl]-3-methylbutanoic acid
CID 65215598

Frequently Asked Questions

What is the IUPAC name of N-(5-bromopentan-2-yl)-2-fluoro-4-nitrobenzamide?
The IUPAC name of N-(5-bromopentan-2-yl)-2-fluoro-4-nitrobenzamide (CID 114316520) is N-(5-bromopentan-2-yl)-2-fluoro-4-nitrobenzamide.
What is the SMILES notation for N-(5-bromopentan-2-yl)-2-fluoro-4-nitrobenzamide?
The canonical SMILES for N-(5-bromopentan-2-yl)-2-fluoro-4-nitrobenzamide is CC(CCCBr)NC(=O)c1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of N-(5-bromopentan-2-yl)-2-fluoro-4-nitrobenzamide?
The InChIKey is OBZKVAGIKGADIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN2O3/c1-8(3-2-6-13)15-12(17)10-5-4-9(16(18)19)7-11(10)14/h4-5,7-8H,2-3,6H2,1H3,(H,15,17).
What are the key properties of N-(5-bromopentan-2-yl)-2-fluoro-4-nitrobenzamide?
N-(5-bromopentan-2-yl)-2-fluoro-4-nitrobenzamide has a molecular weight of 333.16 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromopentan-2-yl)-2-fluoro-4-nitrobenzamide is sourced from PubChem (CID 114316520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).