4-bromo-2-[(dimethylamino)methyl]-6-fluoroaniline;hydrochloride

C9H13BrClFN2 — CID 3045080

IUPAC4-bromo-2-[(dimethylamino)methyl]-6-fluoroaniline;hydrochloride
SMILESCN(C)Cc1cc(Br)cc(F)c1N.Cl
InChIInChI=1S/C9H12BrFN2.ClH/c1-13(2)5-6-3-7(10)4-8(11)9(6)12;/h3-4H,5,12H2,1-2H3;1H
InChIKeyDRERNFYGACDGIW-UHFFFAOYSA-N
MW283.57 g/mol
LogP2.65
Rot. Bonds2

About 4-bromo-2-[(dimethylamino)methyl]-6-fluoroaniline;hydrochloride

4-bromo-2-[(dimethylamino)methyl]-6-fluoroaniline;hydrochloride (PubChem CID 3045080) has the molecular formula C9H13BrClFN2 and a molecular weight of 283.57 g/mol. Its IUPAC name is 4-bromo-2-[(dimethylamino)methyl]-6-fluoroaniline;hydrochloride.

Molecular Properties

Compound Name4-bromo-2-[(dimethylamino)methyl]-6-fluoroaniline;hydrochloride
PubChem CID3045080
Molecular FormulaC9H13BrClFN2
Molecular Weight283.57 g/mol
Exact Mass281.99
IUPAC Name4-bromo-2-[(dimethylamino)methyl]-6-fluoroaniline;hydrochloride
SMILESCN(C)Cc1cc(Br)cc(F)c1N.Cl
InChIInChI=1S/C9H12BrFN2.ClH/c1-13(2)5-6-3-7(10)4-8(11)9(6)12;/h3-4H,5,12H2,1-2H3;1H
InChIKeyDRERNFYGACDGIW-UHFFFAOYSA-N
XLogP2.65
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.57
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-bromo-2-[(dimethylamino)methyl]-6-fluoroaniline;hydrochloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(dimethylamino)methyl]-6-fluoroaniline;hydrochloride?
The IUPAC name of 4-bromo-2-[(dimethylamino)methyl]-6-fluoroaniline;hydrochloride (CID 3045080) is 4-bromo-2-[(dimethylamino)methyl]-6-fluoroaniline;hydrochloride.
What is the SMILES notation for 4-bromo-2-[(dimethylamino)methyl]-6-fluoroaniline;hydrochloride?
The canonical SMILES for 4-bromo-2-[(dimethylamino)methyl]-6-fluoroaniline;hydrochloride is CN(C)Cc1cc(Br)cc(F)c1N.Cl.
What is the InChIKey of 4-bromo-2-[(dimethylamino)methyl]-6-fluoroaniline;hydrochloride?
The InChIKey is DRERNFYGACDGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrFN2.ClH/c1-13(2)5-6-3-7(10)4-8(11)9(6)12;/h3-4H,5,12H2,1-2H3;1H.
What are the key properties of 4-bromo-2-[(dimethylamino)methyl]-6-fluoroaniline;hydrochloride?
4-bromo-2-[(dimethylamino)methyl]-6-fluoroaniline;hydrochloride has a molecular weight of 283.57 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(dimethylamino)methyl]-6-fluoroaniline;hydrochloride is sourced from PubChem (CID 3045080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).