methyl 2-(aminomethyl)-4-fluorobenzoate;hydrochloride

C9H11ClFNO2 — CID 167723034

IUPACmethyl 2-(aminomethyl)-4-fluorobenzoate;hydrochloride
SMILESCOC(=O)c1ccc(F)cc1CN.Cl
InChIInChI=1S/C9H10FNO2.ClH/c1-13-9(12)8-3-2-7(10)4-6(8)5-11;/h2-4H,5,11H2,1H3;1H
InChIKeyWDEVMHHFMJDCEW-UHFFFAOYSA-N
MW219.64 g/mol
LogP1.49
Rot. Bonds2

About methyl 2-(aminomethyl)-4-fluorobenzoate;hydrochloride

methyl 2-(aminomethyl)-4-fluorobenzoate;hydrochloride (PubChem CID 167723034) has the molecular formula C9H11ClFNO2 and a molecular weight of 219.64 g/mol. Its IUPAC name is methyl 2-(aminomethyl)-4-fluorobenzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-(aminomethyl)-4-fluorobenzoate;hydrochloride
PubChem CID167723034
Molecular FormulaC9H11ClFNO2
Molecular Weight219.64 g/mol
Exact Mass219.05
IUPAC Namemethyl 2-(aminomethyl)-4-fluorobenzoate;hydrochloride
SMILESCOC(=O)c1ccc(F)cc1CN.Cl
InChIInChI=1S/C9H10FNO2.ClH/c1-13-9(12)8-3-2-7(10)4-6(8)5-11;/h2-4H,5,11H2,1H3;1H
InChIKeyWDEVMHHFMJDCEW-UHFFFAOYSA-N
XLogP1.49
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.64
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(aminomethyl)-4-fluorobenzoate;hydrochloride?
The IUPAC name of methyl 2-(aminomethyl)-4-fluorobenzoate;hydrochloride (CID 167723034) is methyl 2-(aminomethyl)-4-fluorobenzoate;hydrochloride.
What is the SMILES notation for methyl 2-(aminomethyl)-4-fluorobenzoate;hydrochloride?
The canonical SMILES for methyl 2-(aminomethyl)-4-fluorobenzoate;hydrochloride is COC(=O)c1ccc(F)cc1CN.Cl.
What is the InChIKey of methyl 2-(aminomethyl)-4-fluorobenzoate;hydrochloride?
The InChIKey is WDEVMHHFMJDCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FNO2.ClH/c1-13-9(12)8-3-2-7(10)4-6(8)5-11;/h2-4H,5,11H2,1H3;1H.
What are the key properties of methyl 2-(aminomethyl)-4-fluorobenzoate;hydrochloride?
methyl 2-(aminomethyl)-4-fluorobenzoate;hydrochloride has a molecular weight of 219.64 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(aminomethyl)-4-fluorobenzoate;hydrochloride is sourced from PubChem (CID 167723034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).