5-bromo-N-(3,3-dimethylcyclopentyl)-4-fluoro-2-nitroaniline

C13H16BrFN2O2 — CID 114547961

IUPAC5-bromo-N-(3,3-dimethylcyclopentyl)-4-fluoro-2-nitroaniline
SMILESCC1(C)CCC(Nc2cc(Br)c(F)cc2[N+](=O)[O-])C1
InChIInChI=1S/C13H16BrFN2O2/c1-13(2)4-3-8(7-13)16-11-5-9(14)10(15)6-12(11)17(18)19/h5-6,8,16H,3-4,7H2,1-2H3
InChIKeyIXUNDZWWWBUEAQ-UHFFFAOYSA-N
MW331.19 g/mol
LogP4.49
Rot. Bonds3

About 5-bromo-N-(3,3-dimethylcyclopentyl)-4-fluoro-2-nitroaniline

5-bromo-N-(3,3-dimethylcyclopentyl)-4-fluoro-2-nitroaniline (PubChem CID 114547961) has the molecular formula C13H16BrFN2O2 and a molecular weight of 331.19 g/mol. Its IUPAC name is 5-bromo-N-(3,3-dimethylcyclopentyl)-4-fluoro-2-nitroaniline.

Molecular Properties

Compound Name5-bromo-N-(3,3-dimethylcyclopentyl)-4-fluoro-2-nitroaniline
PubChem CID114547961
Molecular FormulaC13H16BrFN2O2
Molecular Weight331.19 g/mol
Exact Mass330.04
IUPAC Name5-bromo-N-(3,3-dimethylcyclopentyl)-4-fluoro-2-nitroaniline
SMILESCC1(C)CCC(Nc2cc(Br)c(F)cc2[N+](=O)[O-])C1
InChIInChI=1S/C13H16BrFN2O2/c1-13(2)4-3-8(7-13)16-11-5-9(14)10(15)6-12(11)17(18)19/h5-6,8,16H,3-4,7H2,1-2H3
InChIKeyIXUNDZWWWBUEAQ-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'}

Analyze 5-bromo-N-(3,3-dimethylcyclopentyl)-4-fluoro-2-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-N-(3,3-dimethylcyclohexyl)-4-fluoro-2-nitroaniline
CID 116737260
N-(3,3-dimethylcyclopentyl)-2,4-difluoro-5-nitroaniline
CID 80705925
N-(4,4-dimethylcyclohexyl)-4-fluoro-5-methyl-2-nitroaniline
CID 103591733
N-(5-bromo-4-fluoro-2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 116739474
4-N-(4-bromo-5-fluoro-2-nitrophenyl)-1-N-methylcyclohexane-1,4-diamine
CID 79111160
4-bromo-N-cyclobutyl-5-fluoro-2-nitroaniline
CID 66111259
N-(4-fluoro-2-nitrophenyl)-4,4-dimethylcycloheptan-1-amine
CID 65083848
5-bromo-4-fluoro-N-(2-methylcyclopentyl)-2-nitroaniline
CID 116737141
5-bromo-4-fluoro-N-(2-methylcyclohexyl)-2-nitroaniline
CID 116736905
N-(4,4-dimethylcyclohexyl)-2-fluoro-5-methoxy-4-nitroaniline
CID 107260322
4-bromo-N-(3,3-dimethylcyclohexyl)-2,5-difluoroaniline
CID 107609541
3-[(3,3-dimethylcyclopentyl)amino]-4-nitrobenzoic acid
CID 114541271

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(3,3-dimethylcyclopentyl)-4-fluoro-2-nitroaniline?
The IUPAC name of 5-bromo-N-(3,3-dimethylcyclopentyl)-4-fluoro-2-nitroaniline (CID 114547961) is 5-bromo-N-(3,3-dimethylcyclopentyl)-4-fluoro-2-nitroaniline.
What is the SMILES notation for 5-bromo-N-(3,3-dimethylcyclopentyl)-4-fluoro-2-nitroaniline?
The canonical SMILES for 5-bromo-N-(3,3-dimethylcyclopentyl)-4-fluoro-2-nitroaniline is CC1(C)CCC(Nc2cc(Br)c(F)cc2[N+](=O)[O-])C1.
What is the InChIKey of 5-bromo-N-(3,3-dimethylcyclopentyl)-4-fluoro-2-nitroaniline?
The InChIKey is IXUNDZWWWBUEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O2/c1-13(2)4-3-8(7-13)16-11-5-9(14)10(15)6-12(11)17(18)19/h5-6,8,16H,3-4,7H2,1-2H3.
What are the key properties of 5-bromo-N-(3,3-dimethylcyclopentyl)-4-fluoro-2-nitroaniline?
5-bromo-N-(3,3-dimethylcyclopentyl)-4-fluoro-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-N-(3,3-dimethylcyclopentyl)-4-fluoro-2-nitroaniline is sourced from PubChem (CID 114547961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).