N-[1-bromo-2-(bromomethyl)butan-2-yl]-5-fluoro-2-nitrobenzamide

C12H13Br2FN2O3 — CID 107867999

IUPACN-[1-bromo-2-(bromomethyl)butan-2-yl]-5-fluoro-2-nitrobenzamide
SMILESCCC(CBr)(CBr)NC(=O)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H13Br2FN2O3/c1-2-12(6-13,7-14)16-11(18)9-5-8(15)3-4-10(9)17(19)20/h3-5H,2,6-7H2,1H3,(H,16,18)
InChIKeySXDKGFFMVZHWPQ-UHFFFAOYSA-N
MW412.05 g/mol
LogP3.40
Rot. Bonds6

About N-[1-bromo-2-(bromomethyl)butan-2-yl]-5-fluoro-2-nitrobenzamide

N-[1-bromo-2-(bromomethyl)butan-2-yl]-5-fluoro-2-nitrobenzamide (PubChem CID 107867999) has the molecular formula C12H13Br2FN2O3 and a molecular weight of 412.05 g/mol. Its IUPAC name is N-[1-bromo-2-(bromomethyl)butan-2-yl]-5-fluoro-2-nitrobenzamide.

Molecular Properties

Compound NameN-[1-bromo-2-(bromomethyl)butan-2-yl]-5-fluoro-2-nitrobenzamide
PubChem CID107867999
Molecular FormulaC12H13Br2FN2O3
Molecular Weight412.05 g/mol
Exact Mass409.93
IUPAC NameN-[1-bromo-2-(bromomethyl)butan-2-yl]-5-fluoro-2-nitrobenzamide
SMILESCCC(CBr)(CBr)NC(=O)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H13Br2FN2O3/c1-2-12(6-13,7-14)16-11(18)9-5-8(15)3-4-10(9)17(19)20/h3-5H,2,6-7H2,1H3,(H,16,18)
InChIKeySXDKGFFMVZHWPQ-UHFFFAOYSA-N
XLogP3.40
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.05
LogP ≤ 53.40
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

4-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-nitrobenzamide
CID 107866662
N-(2-cyanobutan-2-yl)-5-fluoro-2-nitrobenzamide
CID 61119021
N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-chloro-2-nitrobenzamide
CID 107867979
N-(2-ethyl-2-hydroxybutyl)-5-fluoro-2-nitrobenzamide
CID 65106919
N-(3-ethylpentan-3-yl)-3-fluoro-4-nitrobenzamide
CID 65038833
N-(2-amino-2-ethylbutyl)-5-fluoro-2-nitrobenzamide;hydrochloride
CID 119642420
N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-methyl-4-nitrobenzamide
CID 107867842
N-[3-(hydroxymethyl)pentan-3-yl]-5-methyl-2-nitrobenzamide
CID 65463249
N-(4-ethylphenyl)-5-fluoro-2-nitrobenzamide
CID 60875833
ethyl 5-fluoro-2-nitrobenzoate;N-methylmethanamine
CID 19087531
N-[1-bromo-2-(bromomethyl)butan-2-yl]-5-nitro-1H-pyrrole-2-carboxamide
CID 107867981
5-fluoro-N-hexyl-2-nitrobenzamide
CID 61041520

Frequently Asked Questions

What is the IUPAC name of N-[1-bromo-2-(bromomethyl)butan-2-yl]-5-fluoro-2-nitrobenzamide?
The IUPAC name of N-[1-bromo-2-(bromomethyl)butan-2-yl]-5-fluoro-2-nitrobenzamide (CID 107867999) is N-[1-bromo-2-(bromomethyl)butan-2-yl]-5-fluoro-2-nitrobenzamide.
What is the SMILES notation for N-[1-bromo-2-(bromomethyl)butan-2-yl]-5-fluoro-2-nitrobenzamide?
The canonical SMILES for N-[1-bromo-2-(bromomethyl)butan-2-yl]-5-fluoro-2-nitrobenzamide is CCC(CBr)(CBr)NC(=O)c1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of N-[1-bromo-2-(bromomethyl)butan-2-yl]-5-fluoro-2-nitrobenzamide?
The InChIKey is SXDKGFFMVZHWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2FN2O3/c1-2-12(6-13,7-14)16-11(18)9-5-8(15)3-4-10(9)17(19)20/h3-5H,2,6-7H2,1H3,(H,16,18).
What are the key properties of N-[1-bromo-2-(bromomethyl)butan-2-yl]-5-fluoro-2-nitrobenzamide?
N-[1-bromo-2-(bromomethyl)butan-2-yl]-5-fluoro-2-nitrobenzamide has a molecular weight of 412.05 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-bromo-2-(bromomethyl)butan-2-yl]-5-fluoro-2-nitrobenzamide is sourced from PubChem (CID 107867999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).