5-bromo-4-fluoro-N-(2-methylcyclopentyl)-2-nitroaniline

C12H14BrFN2O2 — CID 116737141

IUPAC5-bromo-4-fluoro-N-(2-methylcyclopentyl)-2-nitroaniline
SMILESCC1CCCC1Nc1cc(Br)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14BrFN2O2/c1-7-3-2-4-10(7)15-11-5-8(13)9(14)6-12(11)16(17)18/h5-7,10,15H,2-4H2,1H3
InChIKeyYNSLOFLVZLMLCI-UHFFFAOYSA-N
MW317.16 g/mol
LogP4.10
Rot. Bonds3

About 5-bromo-4-fluoro-N-(2-methylcyclopentyl)-2-nitroaniline

5-bromo-4-fluoro-N-(2-methylcyclopentyl)-2-nitroaniline (PubChem CID 116737141) has the molecular formula C12H14BrFN2O2 and a molecular weight of 317.16 g/mol. Its IUPAC name is 5-bromo-4-fluoro-N-(2-methylcyclopentyl)-2-nitroaniline.

Molecular Properties

Compound Name5-bromo-4-fluoro-N-(2-methylcyclopentyl)-2-nitroaniline
PubChem CID116737141
Molecular FormulaC12H14BrFN2O2
Molecular Weight317.16 g/mol
Exact Mass316.02
IUPAC Name5-bromo-4-fluoro-N-(2-methylcyclopentyl)-2-nitroaniline
SMILESCC1CCCC1Nc1cc(Br)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14BrFN2O2/c1-7-3-2-4-10(7)15-11-5-8(13)9(14)6-12(11)16(17)18/h5-7,10,15H,2-4H2,1H3
InChIKeyYNSLOFLVZLMLCI-UHFFFAOYSA-N
XLogP4.10
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.16
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-4-fluoro-N-(2-methylcyclohexyl)-2-nitroaniline
CID 116736905
N-(5-bromo-4-fluoro-2-nitrophenyl)-2-methylpiperidin-3-amine
CID 114695324
4-bromo-5-fluoro-2-N-(2-methylcyclopentyl)benzene-1,2-diamine
CID 116735934
4-bromo-N-cyclobutyl-5-fluoro-2-nitroaniline
CID 66111259
5-bromo-N-(2-methylcyclohexyl)-2-nitroaniline
CID 65341912
1-N-(4-bromo-5-fluoro-2-nitrophenyl)cycloheptane-1,2-diamine
CID 66112453
4-bromo-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-nitroaniline
CID 29030722
4-[(2-methylcyclohexyl)amino]-3-nitrobenzaldehyde
CID 78907044
4-bromo-5-fluoro-1-N-(2-methylcyclopentyl)benzene-1,2-diamine
CID 66109766
5-chloro-N-(2-methylcyclohexyl)-2-nitroaniline
CID 43686013
5-bromo-N-(3,3-dimethylcyclohexyl)-4-fluoro-2-nitroaniline
CID 116737260
5-bromo-N-(3,3-dimethylcyclopentyl)-4-fluoro-2-nitroaniline
CID 114547961

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-fluoro-N-(2-methylcyclopentyl)-2-nitroaniline?
The IUPAC name of 5-bromo-4-fluoro-N-(2-methylcyclopentyl)-2-nitroaniline (CID 116737141) is 5-bromo-4-fluoro-N-(2-methylcyclopentyl)-2-nitroaniline.
What is the SMILES notation for 5-bromo-4-fluoro-N-(2-methylcyclopentyl)-2-nitroaniline?
The canonical SMILES for 5-bromo-4-fluoro-N-(2-methylcyclopentyl)-2-nitroaniline is CC1CCCC1Nc1cc(Br)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 5-bromo-4-fluoro-N-(2-methylcyclopentyl)-2-nitroaniline?
The InChIKey is YNSLOFLVZLMLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN2O2/c1-7-3-2-4-10(7)15-11-5-8(13)9(14)6-12(11)16(17)18/h5-7,10,15H,2-4H2,1H3.
What are the key properties of 5-bromo-4-fluoro-N-(2-methylcyclopentyl)-2-nitroaniline?
5-bromo-4-fluoro-N-(2-methylcyclopentyl)-2-nitroaniline has a molecular weight of 317.16 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-fluoro-N-(2-methylcyclopentyl)-2-nitroaniline is sourced from PubChem (CID 116737141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).