4-bromo-1-N-[2-(diethylamino)ethyl]-5-fluorobenzene-1,2-diamine

C12H19BrFN3 — CID 66111855

IUPAC4-bromo-1-N-[2-(diethylamino)ethyl]-5-fluorobenzene-1,2-diamine
SMILESCCN(CC)CCNc1cc(F)c(Br)cc1N
InChIInChI=1S/C12H19BrFN3/c1-3-17(4-2)6-5-16-12-8-10(14)9(13)7-11(12)15/h7-8,16H,3-6,15H2,1-2H3
InChIKeyQMNSFKOTICYBJH-UHFFFAOYSA-N
MW304.21 g/mol
LogP2.92
Rot. Bonds6

About 4-bromo-1-N-[2-(diethylamino)ethyl]-5-fluorobenzene-1,2-diamine

4-bromo-1-N-[2-(diethylamino)ethyl]-5-fluorobenzene-1,2-diamine (PubChem CID 66111855) has the molecular formula C12H19BrFN3 and a molecular weight of 304.21 g/mol. Its IUPAC name is 4-bromo-1-N-[2-(diethylamino)ethyl]-5-fluorobenzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-1-N-[2-(diethylamino)ethyl]-5-fluorobenzene-1,2-diamine
PubChem CID66111855
Molecular FormulaC12H19BrFN3
Molecular Weight304.21 g/mol
Exact Mass303.07
IUPAC Name4-bromo-1-N-[2-(diethylamino)ethyl]-5-fluorobenzene-1,2-diamine
SMILESCCN(CC)CCNc1cc(F)c(Br)cc1N
InChIInChI=1S/C12H19BrFN3/c1-3-17(4-2)6-5-16-12-8-10(14)9(13)7-11(12)15/h7-8,16H,3-6,15H2,1-2H3
InChIKeyQMNSFKOTICYBJH-UHFFFAOYSA-N
XLogP2.92
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.21
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-bromo-1-N-[2-(diethylamino)ethyl]-5-fluorobenzene-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

4-bromo-1-N-[2-(diethylamino)ethyl]benzene-1,2-diamine
CID 28902518
4-bromo-2-N-[2-[di(propan-2-yl)amino]ethyl]-5-fluorobenzene-1,2-diamine
CID 116735336
4-bromo-1-N-(3-ethoxypropyl)-5-fluorobenzene-1,2-diamine
CID 66110295
2-(2-amino-4-bromo-5-fluoroanilino)-N,N-dimethylethanesulfonamide
CID 106334547
3-(2-amino-4-bromo-5-fluoroanilino)-N,N-dimethylpropanamide
CID 66110342
4-bromo-5-fluoro-1-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine
CID 104758724
4-bromo-5-fluoro-1-N-(7-methyloctyl)benzene-1,2-diamine
CID 107814758
5-(2-amino-4-bromo-5-fluoroanilino)pentan-2-ol
CID 106119811
1-N-[3-(diethylamino)propyl]-2-fluorobenzene-1,4-diamine
CID 28972669
4-bromo-5-fluoro-1-N-[2-(4-fluorophenyl)ethyl]benzene-1,2-diamine
CID 66112244
4-bromo-1-N-[3-(diethylamino)propyl]-1-N-ethyl-5-fluorobenzene-1,2-diamine
CID 102991268
4-bromo-5-fluoro-1-N-(3-pyrrolidin-1-ylpropyl)benzene-1,2-diamine
CID 66110748

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-N-[2-(diethylamino)ethyl]-5-fluorobenzene-1,2-diamine?
The IUPAC name of 4-bromo-1-N-[2-(diethylamino)ethyl]-5-fluorobenzene-1,2-diamine (CID 66111855) is 4-bromo-1-N-[2-(diethylamino)ethyl]-5-fluorobenzene-1,2-diamine.
What is the SMILES notation for 4-bromo-1-N-[2-(diethylamino)ethyl]-5-fluorobenzene-1,2-diamine?
The canonical SMILES for 4-bromo-1-N-[2-(diethylamino)ethyl]-5-fluorobenzene-1,2-diamine is CCN(CC)CCNc1cc(F)c(Br)cc1N.
What is the InChIKey of 4-bromo-1-N-[2-(diethylamino)ethyl]-5-fluorobenzene-1,2-diamine?
The InChIKey is QMNSFKOTICYBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrFN3/c1-3-17(4-2)6-5-16-12-8-10(14)9(13)7-11(12)15/h7-8,16H,3-6,15H2,1-2H3.
What are the key properties of 4-bromo-1-N-[2-(diethylamino)ethyl]-5-fluorobenzene-1,2-diamine?
4-bromo-1-N-[2-(diethylamino)ethyl]-5-fluorobenzene-1,2-diamine has a molecular weight of 304.21 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-N-[2-(diethylamino)ethyl]-5-fluorobenzene-1,2-diamine is sourced from PubChem (CID 66111855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).