methyl 3-(aminomethyl)-5-fluorobenzoate;hydrochloride

C9H11ClFNO2 — CID 129319989

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

About methyl 3-(aminomethyl)-5-fluorobenzoate;hydrochloride

methyl 3-(aminomethyl)-5-fluorobenzoate;hydrochloride (PubChem CID 129319989) has the molecular formula C9H11ClFNO2 and a molecular weight of 219.64 g/mol. Its IUPAC name is methyl 3-(aminomethyl)-5-fluorobenzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-(aminomethyl)-5-fluorobenzoate;hydrochloride
PubChem CID129319989
Molecular FormulaC9H11ClFNO2
Molecular Weight219.64 g/mol
Exact Mass219.05
IUPAC Namemethyl 3-(aminomethyl)-5-fluorobenzoate;hydrochloride
SMILESCOC(=O)c1cc(F)cc(CN)c1.Cl
InChIInChI=1S/C9H10FNO2.ClH/c1-13-9(12)7-2-6(5-11)3-8(10)4-7;/h2-4H,5,11H2,1H3;1H
InChIKeyAZWJECUAASIZCB-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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Related Compounds

methyl 3-(aminomethyl)-5-fluorobenzoate;methyl 3-[(ethanethioylamino)methyl]-5-fluorobenzoate
CID 160876290
methyl 3-(aminooxymethyl)-5-fluorobenzoate
CID 59478850
tert-butyl 3-(aminomethyl)-5-fluorobenzoate
CID 90281909
methyl 3,5-difluorobenzoate
CID 2775360
(3-fluoro-5-iodophenyl)methanol;methyl 3-fluoro-5-iodobenzoate
CID 118049798
methyl 3-(aminomethyl)-5-pyrrolidin-1-ylbenzoate
CID 118394765
methyl 3-(aminomethyl)benzoate;molecular hydrogen
CID 144769732
methyl 3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]benzoate
CID 142582139
ethyl 3,5-bis(aminomethyl)benzoate
CID 174906778
methyl 3-fluoro-5-propan-2-ylbenzoate
CID 103186417
ethanamine;methyl 3-fluoro-5-piperidin-1-ylbenzoate
CID 176932758
methyl 4-(aminomethyl)benzoate;molecular hydrogen
CID 143345470

Frequently Asked Questions

What is the IUPAC name of methyl 3-(aminomethyl)-5-fluorobenzoate;hydrochloride?
The IUPAC name of methyl 3-(aminomethyl)-5-fluorobenzoate;hydrochloride (CID 129319989) is methyl 3-(aminomethyl)-5-fluorobenzoate;hydrochloride.
What is the SMILES notation for methyl 3-(aminomethyl)-5-fluorobenzoate;hydrochloride?
The canonical SMILES for methyl 3-(aminomethyl)-5-fluorobenzoate;hydrochloride is COC(=O)c1cc(F)cc(CN)c1.Cl.
What is the InChIKey of methyl 3-(aminomethyl)-5-fluorobenzoate;hydrochloride?
The InChIKey is AZWJECUAASIZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FNO2.ClH/c1-13-9(12)7-2-6(5-11)3-8(10)4-7;/h2-4H,5,11H2,1H3;1H.
What are the key properties of methyl 3-(aminomethyl)-5-fluorobenzoate;hydrochloride?
methyl 3-(aminomethyl)-5-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 3-(aminomethyl)-5-fluorobenzoate;hydrochloride is sourced from PubChem (CID 129319989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).