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

C13H16BrFN2O2 — CID 116736905

IUPAC5-bromo-4-fluoro-N-(2-methylcyclohexyl)-2-nitroaniline
SMILESCC1CCCCC1Nc1cc(Br)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16BrFN2O2/c1-8-4-2-3-5-11(8)16-12-6-9(14)10(15)7-13(12)17(18)19/h6-8,11,16H,2-5H2,1H3
InChIKeyXGUALMDYWYSLNE-UHFFFAOYSA-N
MW331.19 g/mol
LogP4.49
Rot. Bonds3

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

5-bromo-4-fluoro-N-(2-methylcyclohexyl)-2-nitroaniline (PubChem CID 116736905) has the molecular formula C13H16BrFN2O2 and a molecular weight of 331.19 g/mol. Its IUPAC name is 5-bromo-4-fluoro-N-(2-methylcyclohexyl)-2-nitroaniline.

Molecular Properties

Compound Name5-bromo-4-fluoro-N-(2-methylcyclohexyl)-2-nitroaniline
PubChem CID116736905
Molecular FormulaC13H16BrFN2O2
Molecular Weight331.19 g/mol
Exact Mass330.04
IUPAC Name5-bromo-4-fluoro-N-(2-methylcyclohexyl)-2-nitroaniline
SMILESCC1CCCCC1Nc1cc(Br)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16BrFN2O2/c1-8-4-2-3-5-11(8)16-12-6-9(14)10(15)7-13(12)17(18)19/h6-8,11,16H,2-5H2,1H3
InChIKeyXGUALMDYWYSLNE-UHFFFAOYSA-N
XLogP4.49
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.19
LogP ≤ 54.49
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-methylcyclopentyl)-2-nitroaniline
CID 116737141
N-(5-bromo-4-fluoro-2-nitrophenyl)-2-methylpiperidin-3-amine
CID 114695324
5-bromo-N-(2-methylcyclohexyl)-2-nitroaniline
CID 65341912
1-N-(4-bromo-5-fluoro-2-nitrophenyl)cycloheptane-1,2-diamine
CID 66112453
5-chloro-N-(2-methylcyclohexyl)-2-nitroaniline
CID 43686013
4-[(2-methylcyclohexyl)amino]-3-nitrobenzaldehyde
CID 78907044
4-bromo-5-fluoro-2-N-(2-methylcyclopentyl)benzene-1,2-diamine
CID 116735934
4-bromo-N-cyclobutyl-5-fluoro-2-nitroaniline
CID 66111259
4-[(2-methylcyclohexyl)amino]-3-nitrobenzonitrile
CID 16960023
5-bromo-N-(3,3-dimethylcyclohexyl)-4-fluoro-2-nitroaniline
CID 116737260
2,4-dimethyl-N-(2-methylcyclohexyl)-5-nitroaniline
CID 104757489
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-methylcyclohexyl)-2-nitroaniline?
The IUPAC name of 5-bromo-4-fluoro-N-(2-methylcyclohexyl)-2-nitroaniline (CID 116736905) is 5-bromo-4-fluoro-N-(2-methylcyclohexyl)-2-nitroaniline.
What is the SMILES notation for 5-bromo-4-fluoro-N-(2-methylcyclohexyl)-2-nitroaniline?
The canonical SMILES for 5-bromo-4-fluoro-N-(2-methylcyclohexyl)-2-nitroaniline is CC1CCCCC1Nc1cc(Br)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 5-bromo-4-fluoro-N-(2-methylcyclohexyl)-2-nitroaniline?
The InChIKey is XGUALMDYWYSLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O2/c1-8-4-2-3-5-11(8)16-12-6-9(14)10(15)7-13(12)17(18)19/h6-8,11,16H,2-5H2,1H3.
What are the key properties of 5-bromo-4-fluoro-N-(2-methylcyclohexyl)-2-nitroaniline?
5-bromo-4-fluoro-N-(2-methylcyclohexyl)-2-nitroaniline has a molecular weight of 331.19 g/mol, XLogP of 4.49, 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-methylcyclohexyl)-2-nitroaniline is sourced from PubChem (CID 116736905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).