4-bromo-N-cyclobutyl-5-fluoro-2-nitroaniline

C10H10BrFN2O2 — CID 66111259

IUPAC4-bromo-N-cyclobutyl-5-fluoro-2-nitroaniline
SMILESO=[N+]([O-])c1cc(Br)c(F)cc1NC1CCC1
InChIInChI=1S/C10H10BrFN2O2/c11-7-4-10(14(15)16)9(5-8(7)12)13-6-2-1-3-6/h4-6,13H,1-3H2
InChIKeyDVKOSQIMLKFCRB-UHFFFAOYSA-N
MW289.10 g/mol
LogP3.46
Rot. Bonds3

About 4-bromo-N-cyclobutyl-5-fluoro-2-nitroaniline

4-bromo-N-cyclobutyl-5-fluoro-2-nitroaniline (PubChem CID 66111259) has the molecular formula C10H10BrFN2O2 and a molecular weight of 289.10 g/mol. Its IUPAC name is 4-bromo-N-cyclobutyl-5-fluoro-2-nitroaniline.

Molecular Properties

Compound Name4-bromo-N-cyclobutyl-5-fluoro-2-nitroaniline
PubChem CID66111259
Molecular FormulaC10H10BrFN2O2
Molecular Weight289.10 g/mol
Exact Mass287.99
IUPAC Name4-bromo-N-cyclobutyl-5-fluoro-2-nitroaniline
SMILESO=[N+]([O-])c1cc(Br)c(F)cc1NC1CCC1
InChIInChI=1S/C10H10BrFN2O2/c11-7-4-10(14(15)16)9(5-8(7)12)13-6-2-1-3-6/h4-6,13H,1-3H2
InChIKeyDVKOSQIMLKFCRB-UHFFFAOYSA-N
XLogP3.46
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.10
LogP ≤ 53.46
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 4-bromo-N-cyclobutyl-5-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

4-N-(4-bromo-5-fluoro-2-nitrophenyl)-1-N-methylcyclohexane-1,4-diamine
CID 79111160
N-(4-bromo-5-fluoro-2-nitrophenyl)-1,1-dioxothian-4-amine
CID 66109875
1-N-(4-bromo-5-fluoro-2-nitrophenyl)cycloheptane-1,2-diamine
CID 66112453
5-bromo-N-(3,3-dimethylcyclohexyl)-4-fluoro-2-nitroaniline
CID 116737260
5-bromo-4-fluoro-N-(2-methylcyclopentyl)-2-nitroaniline
CID 116737141
N-(5-bromo-4-fluoro-2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 116739474
N-cyclopropyl-5-fluoro-4-iodo-2-nitroaniline
CID 66100425
5-bromo-N-(3,3-dimethylcyclopentyl)-4-fluoro-2-nitroaniline
CID 114547961
4-bromo-N-(1-cyclopropylethyl)-5-fluoro-2-nitroaniline
CID 66111831
5-bromo-4-fluoro-N-(2-methylcyclohexyl)-2-nitroaniline
CID 116736905
N-(4-bromo-5-fluoro-2-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 66112434
N-cyclopentyl-5-fluoro-2-nitroaniline
CID 62376758

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-cyclobutyl-5-fluoro-2-nitroaniline?
The IUPAC name of 4-bromo-N-cyclobutyl-5-fluoro-2-nitroaniline (CID 66111259) is 4-bromo-N-cyclobutyl-5-fluoro-2-nitroaniline.
What is the SMILES notation for 4-bromo-N-cyclobutyl-5-fluoro-2-nitroaniline?
The canonical SMILES for 4-bromo-N-cyclobutyl-5-fluoro-2-nitroaniline is O=[N+]([O-])c1cc(Br)c(F)cc1NC1CCC1.
What is the InChIKey of 4-bromo-N-cyclobutyl-5-fluoro-2-nitroaniline?
The InChIKey is DVKOSQIMLKFCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrFN2O2/c11-7-4-10(14(15)16)9(5-8(7)12)13-6-2-1-3-6/h4-6,13H,1-3H2.
What are the key properties of 4-bromo-N-cyclobutyl-5-fluoro-2-nitroaniline?
4-bromo-N-cyclobutyl-5-fluoro-2-nitroaniline has a molecular weight of 289.10 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-cyclobutyl-5-fluoro-2-nitroaniline is sourced from PubChem (CID 66111259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).