2-(aminomethyl)-4-tert-butyl-6-fluorophenol;hydrochloride

C11H17ClFNO — CID 45259694

IUPAC2-(aminomethyl)-4-tert-butyl-6-fluorophenol;hydrochloride
SMILESCC(C)(C)c1cc(F)c(O)c(CN)c1.Cl
InChIInChI=1S/C11H16FNO.ClH/c1-11(2,3)8-4-7(6-13)10(14)9(12)5-8;/h4-5,14H,6,13H2,1-3H3;1H
InChIKeyBZKULYVJBIDGBC-UHFFFAOYSA-N
MW233.71 g/mol
LogP2.71
Rot. Bonds1

About 2-(aminomethyl)-4-tert-butyl-6-fluorophenol;hydrochloride

2-(aminomethyl)-4-tert-butyl-6-fluorophenol;hydrochloride (PubChem CID 45259694) has the molecular formula C11H17ClFNO and a molecular weight of 233.71 g/mol. Its IUPAC name is 2-(aminomethyl)-4-tert-butyl-6-fluorophenol;hydrochloride.

Molecular Properties

Compound Name2-(aminomethyl)-4-tert-butyl-6-fluorophenol;hydrochloride
PubChem CID45259694
Molecular FormulaC11H17ClFNO
Molecular Weight233.71 g/mol
Exact Mass233.10
IUPAC Name2-(aminomethyl)-4-tert-butyl-6-fluorophenol;hydrochloride
SMILESCC(C)(C)c1cc(F)c(O)c(CN)c1.Cl
InChIInChI=1S/C11H16FNO.ClH/c1-11(2,3)8-4-7(6-13)10(14)9(12)5-8;/h4-5,14H,6,13H2,1-3H3;1H
InChIKeyBZKULYVJBIDGBC-UHFFFAOYSA-N
XLogP2.71
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.71
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-4-tert-butyl-6-fluorophenol;hydrochloride?
The IUPAC name of 2-(aminomethyl)-4-tert-butyl-6-fluorophenol;hydrochloride (CID 45259694) is 2-(aminomethyl)-4-tert-butyl-6-fluorophenol;hydrochloride.
What is the SMILES notation for 2-(aminomethyl)-4-tert-butyl-6-fluorophenol;hydrochloride?
The canonical SMILES for 2-(aminomethyl)-4-tert-butyl-6-fluorophenol;hydrochloride is CC(C)(C)c1cc(F)c(O)c(CN)c1.Cl.
What is the InChIKey of 2-(aminomethyl)-4-tert-butyl-6-fluorophenol;hydrochloride?
The InChIKey is BZKULYVJBIDGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FNO.ClH/c1-11(2,3)8-4-7(6-13)10(14)9(12)5-8;/h4-5,14H,6,13H2,1-3H3;1H.
What are the key properties of 2-(aminomethyl)-4-tert-butyl-6-fluorophenol;hydrochloride?
2-(aminomethyl)-4-tert-butyl-6-fluorophenol;hydrochloride has a molecular weight of 233.71 g/mol, XLogP of 2.71, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-4-tert-butyl-6-fluorophenol;hydrochloride is sourced from PubChem (CID 45259694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).