4-bromo-N-[2-(cyclopenten-1-yl)ethyl]-5-fluoro-2-nitroaniline

C13H14BrFN2O2 — CID 106177521

IUPAC4-bromo-N-[2-(cyclopenten-1-yl)ethyl]-5-fluoro-2-nitroaniline
SMILESO=[N+]([O-])c1cc(Br)c(F)cc1NCCC1=CCCC1
InChIInChI=1S/C13H14BrFN2O2/c14-10-7-13(17(18)19)12(8-11(10)15)16-6-5-9-3-1-2-4-9/h3,7-8,16H,1-2,4-6H2
InChIKeyBQMNHMHYUYOGLW-UHFFFAOYSA-N
MW329.17 g/mol
LogP4.41
Rot. Bonds5

About 4-bromo-N-[2-(cyclopenten-1-yl)ethyl]-5-fluoro-2-nitroaniline

4-bromo-N-[2-(cyclopenten-1-yl)ethyl]-5-fluoro-2-nitroaniline (PubChem CID 106177521) has the molecular formula C13H14BrFN2O2 and a molecular weight of 329.17 g/mol. Its IUPAC name is 4-bromo-N-[2-(cyclopenten-1-yl)ethyl]-5-fluoro-2-nitroaniline.

Molecular Properties

Compound Name4-bromo-N-[2-(cyclopenten-1-yl)ethyl]-5-fluoro-2-nitroaniline
PubChem CID106177521
Molecular FormulaC13H14BrFN2O2
Molecular Weight329.17 g/mol
Exact Mass328.02
IUPAC Name4-bromo-N-[2-(cyclopenten-1-yl)ethyl]-5-fluoro-2-nitroaniline
SMILESO=[N+]([O-])c1cc(Br)c(F)cc1NCCC1=CCCC1
InChIInChI=1S/C13H14BrFN2O2/c14-10-7-13(17(18)19)12(8-11(10)15)16-6-5-9-3-1-2-4-9/h3,7-8,16H,1-2,4-6H2
InChIKeyBQMNHMHYUYOGLW-UHFFFAOYSA-N
XLogP4.41
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.17
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-[2-(cyclopenten-1-yl)ethyl]-3-fluoro-2-nitroaniline
CID 103844216
5-chloro-N-[2-(cyclohexen-1-yl)ethyl]-2-nitroaniline
CID 115469617
4-bromo-5-fluoro-N-[2-(furan-2-yl)ethyl]-2-nitroaniline
CID 66112225
5-chloro-N-[2-(cyclopenten-1-yl)ethyl]-2-methyl-4-nitroaniline
CID 106177686
4-bromo-5-fluoro-2-nitro-N-[2-(oxolan-2-yl)ethyl]aniline
CID 66109877
5-bromo-N-(2-cyclopropylethyl)-4-fluoro-2-nitroaniline
CID 116737213
N-(5-bromo-4-fluoro-2-nitrophenyl)-N'-propan-2-ylethane-1,2-diamine
CID 116739492
1-[(4-bromo-5-fluoro-2-nitroanilino)methyl]cyclopentan-1-ol
CID 66110483
N-[2-(cyclopenten-1-yl)ethyl]-4-nitroaniline
CID 103844182
3-(4-bromo-5-fluoro-2-nitroanilino)-2,2-dimethylpropan-1-ol
CID 113294087
5-bromo-4-fluoro-2-nitro-N-(4,4,4-trifluorobutyl)aniline
CID 116737267
7-(5-bromo-4-fluoro-2-nitroanilino)heptanoic acid
CID 116736576

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(cyclopenten-1-yl)ethyl]-5-fluoro-2-nitroaniline?
The IUPAC name of 4-bromo-N-[2-(cyclopenten-1-yl)ethyl]-5-fluoro-2-nitroaniline (CID 106177521) is 4-bromo-N-[2-(cyclopenten-1-yl)ethyl]-5-fluoro-2-nitroaniline.
What is the SMILES notation for 4-bromo-N-[2-(cyclopenten-1-yl)ethyl]-5-fluoro-2-nitroaniline?
The canonical SMILES for 4-bromo-N-[2-(cyclopenten-1-yl)ethyl]-5-fluoro-2-nitroaniline is O=[N+]([O-])c1cc(Br)c(F)cc1NCCC1=CCCC1.
What is the InChIKey of 4-bromo-N-[2-(cyclopenten-1-yl)ethyl]-5-fluoro-2-nitroaniline?
The InChIKey is BQMNHMHYUYOGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2O2/c14-10-7-13(17(18)19)12(8-11(10)15)16-6-5-9-3-1-2-4-9/h3,7-8,16H,1-2,4-6H2.
What are the key properties of 4-bromo-N-[2-(cyclopenten-1-yl)ethyl]-5-fluoro-2-nitroaniline?
4-bromo-N-[2-(cyclopenten-1-yl)ethyl]-5-fluoro-2-nitroaniline has a molecular weight of 329.17 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(cyclopenten-1-yl)ethyl]-5-fluoro-2-nitroaniline is sourced from PubChem (CID 106177521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).