N-(3-bromo-4-fluorophenyl)-1-(oxolan-2-yl)ethane-1,2-diamine

C12H16BrFN2O — CID 104776377

IUPACN-(3-bromo-4-fluorophenyl)-1-(oxolan-2-yl)ethane-1,2-diamine
SMILESNCC(Nc1ccc(F)c(Br)c1)C1CCCO1
InChIInChI=1S/C12H16BrFN2O/c13-9-6-8(3-4-10(9)14)16-11(7-15)12-2-1-5-17-12/h3-4,6,11-12,16H,1-2,5,7,15H2
InChIKeyDABPUUHADUHCFP-UHFFFAOYSA-N
MW303.18 g/mol
LogP2.51
Rot. Bonds4

About N-(3-bromo-4-fluorophenyl)-1-(oxolan-2-yl)ethane-1,2-diamine

N-(3-bromo-4-fluorophenyl)-1-(oxolan-2-yl)ethane-1,2-diamine (PubChem CID 104776377) has the molecular formula C12H16BrFN2O and a molecular weight of 303.18 g/mol. Its IUPAC name is N-(3-bromo-4-fluorophenyl)-1-(oxolan-2-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-(3-bromo-4-fluorophenyl)-1-(oxolan-2-yl)ethane-1,2-diamine
PubChem CID104776377
Molecular FormulaC12H16BrFN2O
Molecular Weight303.18 g/mol
Exact Mass302.04
IUPAC NameN-(3-bromo-4-fluorophenyl)-1-(oxolan-2-yl)ethane-1,2-diamine
SMILESNCC(Nc1ccc(F)c(Br)c1)C1CCCO1
InChIInChI=1S/C12H16BrFN2O/c13-9-6-8(3-4-10(9)14)16-11(7-15)12-2-1-5-17-12/h3-4,6,11-12,16H,1-2,5,7,15H2
InChIKeyDABPUUHADUHCFP-UHFFFAOYSA-N
XLogP2.51
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.18
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-(3-bromo-4-fluorophenyl)-1-(oxolan-2-yl)ethane-1,2-diamine 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

N-(3-bromo-4-fluorophenyl)-1-(oxan-4-yl)ethane-1,2-diamine
CID 104776290
N-(2-bromophenyl)-1-(oxolan-2-yl)ethane-1,2-diamine
CID 82835319
3-bromo-N-[di(cyclobutyl)methyl]-4-fluoroaniline
CID 112743249
2-N-(3-bromo-4-fluorophenyl)-3-methylbutane-1,2-diamine
CID 104776446
3-bromo-4-fluoro-N-pentan-3-ylaniline
CID 104776153
N-(3-bromo-4-fluorophenyl)-1-(5-chloro-2-fluorophenyl)ethane-1,2-diamine
CID 114843404
[2-(3,4-difluorophenyl)-1-(oxolan-2-yl)ethyl]hydrazine
CID 105229142
N-(3-bromoquinolin-8-yl)-1-(oxolan-2-yl)ethane-1,2-diamine
CID 116783724
N-(3-bromo-4-fluorophenyl)-1-(2-cyclopropylphenyl)ethane-1,2-diamine
CID 104776277
3-bromo-N-(1-cyclohexylethyl)-4-fluoroaniline
CID 113451928
N-(3-bromo-4-fluorophenyl)-1-(4-fluorophenyl)ethane-1,2-diamine
CID 104776408
[2-(2-bromo-3-fluorophenyl)-1-(oxolan-2-yl)ethyl]hydrazine
CID 105228977

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-fluorophenyl)-1-(oxolan-2-yl)ethane-1,2-diamine?
The IUPAC name of N-(3-bromo-4-fluorophenyl)-1-(oxolan-2-yl)ethane-1,2-diamine (CID 104776377) is N-(3-bromo-4-fluorophenyl)-1-(oxolan-2-yl)ethane-1,2-diamine.
What is the SMILES notation for N-(3-bromo-4-fluorophenyl)-1-(oxolan-2-yl)ethane-1,2-diamine?
The canonical SMILES for N-(3-bromo-4-fluorophenyl)-1-(oxolan-2-yl)ethane-1,2-diamine is NCC(Nc1ccc(F)c(Br)c1)C1CCCO1.
What is the InChIKey of N-(3-bromo-4-fluorophenyl)-1-(oxolan-2-yl)ethane-1,2-diamine?
The InChIKey is DABPUUHADUHCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFN2O/c13-9-6-8(3-4-10(9)14)16-11(7-15)12-2-1-5-17-12/h3-4,6,11-12,16H,1-2,5,7,15H2.
What are the key properties of N-(3-bromo-4-fluorophenyl)-1-(oxolan-2-yl)ethane-1,2-diamine?
N-(3-bromo-4-fluorophenyl)-1-(oxolan-2-yl)ethane-1,2-diamine has a molecular weight of 303.18 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-fluorophenyl)-1-(oxolan-2-yl)ethane-1,2-diamine is sourced from PubChem (CID 104776377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).