N-(2-bromoethyl)-5-fluoro-2-nitro-N-propan-2-ylbenzamide

C12H14BrFN2O3 — CID 80665059

IUPACN-(2-bromoethyl)-5-fluoro-2-nitro-N-propan-2-ylbenzamide
SMILESCC(C)N(CCBr)C(=O)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H14BrFN2O3/c1-8(2)15(6-5-13)12(17)10-7-9(14)3-4-11(10)16(18)19/h3-4,7-8H,5-6H2,1-2H3
InChIKeyLBCYJXLQPAKCBS-UHFFFAOYSA-N
MW333.16 g/mol
LogP2.98
Rot. Bonds5

About N-(2-bromoethyl)-5-fluoro-2-nitro-N-propan-2-ylbenzamide

N-(2-bromoethyl)-5-fluoro-2-nitro-N-propan-2-ylbenzamide (PubChem CID 80665059) has the molecular formula C12H14BrFN2O3 and a molecular weight of 333.16 g/mol. Its IUPAC name is N-(2-bromoethyl)-5-fluoro-2-nitro-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-5-fluoro-2-nitro-N-propan-2-ylbenzamide
PubChem CID80665059
Molecular FormulaC12H14BrFN2O3
Molecular Weight333.16 g/mol
Exact Mass332.02
IUPAC NameN-(2-bromoethyl)-5-fluoro-2-nitro-N-propan-2-ylbenzamide
SMILESCC(C)N(CCBr)C(=O)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H14BrFN2O3/c1-8(2)15(6-5-13)12(17)10-7-9(14)3-4-11(10)16(18)19/h3-4,7-8H,5-6H2,1-2H3
InChIKeyLBCYJXLQPAKCBS-UHFFFAOYSA-N
XLogP2.98
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.16
LogP ≤ 52.98
H-Bond Donors ≤ 50
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

5-fluoro-2-nitro-N-propan-2-yl-N-propylbenzamide
CID 60876599
5-fluoro-2-nitro-N-pentyl-N-propan-2-ylbenzamide
CID 61052173
N-(2-bromoethyl)-2,4-difluoro-N-propan-2-ylbenzamide
CID 80665263
N-(1-bromopropan-2-yl)-5-fluoro-N-methyl-2-nitrobenzamide
CID 104556228
N-butan-2-yl-N-butyl-5-fluoro-2-nitrobenzamide
CID 61051050
N-(3-bromopropyl)-2-nitro-N-propan-2-ylbenzamide
CID 80662381
N-(1-bromo-2-methylpropan-2-yl)-5-fluoro-N-methyl-2-nitrobenzamide
CID 113476624
2-amino-5-fluoro-N-(2-hydroxyethyl)-3-nitro-N-propan-2-ylbenzamide
CID 103829178
N-(3-amino-4-methylpentyl)-5-fluoro-N-methyl-2-nitrobenzamide;hydrochloride
CID 119659936
N-(2-cyanoethyl)-5-fluoro-N-(2-methylpropyl)-2-nitrobenzamide
CID 61050993
5-amino-N-ethyl-2-nitro-N-propan-2-ylbenzamide
CID 55041640
N-(2-bromoethyl)-5-nitro-N-propan-2-yl-1H-pyrrole-2-carboxamide
CID 80665469

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-5-fluoro-2-nitro-N-propan-2-ylbenzamide?
The IUPAC name of N-(2-bromoethyl)-5-fluoro-2-nitro-N-propan-2-ylbenzamide (CID 80665059) is N-(2-bromoethyl)-5-fluoro-2-nitro-N-propan-2-ylbenzamide.
What is the SMILES notation for N-(2-bromoethyl)-5-fluoro-2-nitro-N-propan-2-ylbenzamide?
The canonical SMILES for N-(2-bromoethyl)-5-fluoro-2-nitro-N-propan-2-ylbenzamide is CC(C)N(CCBr)C(=O)c1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of N-(2-bromoethyl)-5-fluoro-2-nitro-N-propan-2-ylbenzamide?
The InChIKey is LBCYJXLQPAKCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN2O3/c1-8(2)15(6-5-13)12(17)10-7-9(14)3-4-11(10)16(18)19/h3-4,7-8H,5-6H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-5-fluoro-2-nitro-N-propan-2-ylbenzamide?
N-(2-bromoethyl)-5-fluoro-2-nitro-N-propan-2-ylbenzamide has a molecular weight of 333.16 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-5-fluoro-2-nitro-N-propan-2-ylbenzamide is sourced from PubChem (CID 80665059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).