methyl 5-(aminomethyl)-2-fluorobenzoate;hydrochloride

C9H11ClFNO2 — CID 67550561

IUPACmethyl 5-(aminomethyl)-2-fluorobenzoate;hydrochloride
SMILESCOC(=O)c1cc(CN)ccc1F.Cl
InChIInChI=1S/C9H10FNO2.ClH/c1-13-9(12)7-4-6(5-11)2-3-8(7)10;/h2-4H,5,11H2,1H3;1H
InChIKeyDEWLEWNBPXEKMS-UHFFFAOYSA-N
MW219.64 g/mol
LogP1.49
Rot. Bonds2

About methyl 5-(aminomethyl)-2-fluorobenzoate;hydrochloride

methyl 5-(aminomethyl)-2-fluorobenzoate;hydrochloride (PubChem CID 67550561) has the molecular formula C9H11ClFNO2 and a molecular weight of 219.64 g/mol. Its IUPAC name is methyl 5-(aminomethyl)-2-fluorobenzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 5-(aminomethyl)-2-fluorobenzoate;hydrochloride
PubChem CID67550561
Molecular FormulaC9H11ClFNO2
Molecular Weight219.64 g/mol
Exact Mass219.05
IUPAC Namemethyl 5-(aminomethyl)-2-fluorobenzoate;hydrochloride
SMILESCOC(=O)c1cc(CN)ccc1F.Cl
InChIInChI=1S/C9H10FNO2.ClH/c1-13-9(12)7-4-6(5-11)2-3-8(7)10;/h2-4H,5,11H2,1H3;1H
InChIKeyDEWLEWNBPXEKMS-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 5-(aminomethyl)-2-fluorobenzoate;hydrochloride?
The IUPAC name of methyl 5-(aminomethyl)-2-fluorobenzoate;hydrochloride (CID 67550561) is methyl 5-(aminomethyl)-2-fluorobenzoate;hydrochloride.
What is the SMILES notation for methyl 5-(aminomethyl)-2-fluorobenzoate;hydrochloride?
The canonical SMILES for methyl 5-(aminomethyl)-2-fluorobenzoate;hydrochloride is COC(=O)c1cc(CN)ccc1F.Cl.
What is the InChIKey of methyl 5-(aminomethyl)-2-fluorobenzoate;hydrochloride?
The InChIKey is DEWLEWNBPXEKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FNO2.ClH/c1-13-9(12)7-4-6(5-11)2-3-8(7)10;/h2-4H,5,11H2,1H3;1H.
What are the key properties of methyl 5-(aminomethyl)-2-fluorobenzoate;hydrochloride?
methyl 5-(aminomethyl)-2-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 5-(aminomethyl)-2-fluorobenzoate;hydrochloride is sourced from PubChem (CID 67550561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).