2-(aminomethyl)-4,6-dichloro-3-fluorophenol;hydrochloride

C7H7Cl3FNO — CID 45259800

IUPAC2-(aminomethyl)-4,6-dichloro-3-fluorophenol;hydrochloride
SMILESCl.NCc1c(O)c(Cl)cc(Cl)c1F
InChIInChI=1S/C7H6Cl2FNO.ClH/c8-4-1-5(9)7(12)3(2-11)6(4)10;/h1,12H,2,11H2;1H
InChIKeyQYPRLCNUDHLCFA-UHFFFAOYSA-N
MW246.50 g/mol
LogP2.72
Rot. Bonds1

About 2-(aminomethyl)-4,6-dichloro-3-fluorophenol;hydrochloride

2-(aminomethyl)-4,6-dichloro-3-fluorophenol;hydrochloride (PubChem CID 45259800) has the molecular formula C7H7Cl3FNO and a molecular weight of 246.50 g/mol. Its IUPAC name is 2-(aminomethyl)-4,6-dichloro-3-fluorophenol;hydrochloride.

Molecular Properties

Compound Name2-(aminomethyl)-4,6-dichloro-3-fluorophenol;hydrochloride
PubChem CID45259800
Molecular FormulaC7H7Cl3FNO
Molecular Weight246.50 g/mol
Exact Mass244.96
IUPAC Name2-(aminomethyl)-4,6-dichloro-3-fluorophenol;hydrochloride
SMILESCl.NCc1c(O)c(Cl)cc(Cl)c1F
InChIInChI=1S/C7H6Cl2FNO.ClH/c8-4-1-5(9)7(12)3(2-11)6(4)10;/h1,12H,2,11H2;1H
InChIKeyQYPRLCNUDHLCFA-UHFFFAOYSA-N
XLogP2.72
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.50
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 2-(aminomethyl)-4,6-dichloro-3-fluorophenol;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 2-(aminomethyl)-4,6-dichloro-3-fluorophenol;hydrochloride?
The IUPAC name of 2-(aminomethyl)-4,6-dichloro-3-fluorophenol;hydrochloride (CID 45259800) is 2-(aminomethyl)-4,6-dichloro-3-fluorophenol;hydrochloride.
What is the SMILES notation for 2-(aminomethyl)-4,6-dichloro-3-fluorophenol;hydrochloride?
The canonical SMILES for 2-(aminomethyl)-4,6-dichloro-3-fluorophenol;hydrochloride is Cl.NCc1c(O)c(Cl)cc(Cl)c1F.
What is the InChIKey of 2-(aminomethyl)-4,6-dichloro-3-fluorophenol;hydrochloride?
The InChIKey is QYPRLCNUDHLCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6Cl2FNO.ClH/c8-4-1-5(9)7(12)3(2-11)6(4)10;/h1,12H,2,11H2;1H.
What are the key properties of 2-(aminomethyl)-4,6-dichloro-3-fluorophenol;hydrochloride?
2-(aminomethyl)-4,6-dichloro-3-fluorophenol;hydrochloride has a molecular weight of 246.50 g/mol, XLogP of 2.72, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-4,6-dichloro-3-fluorophenol;hydrochloride is sourced from PubChem (CID 45259800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).