methyl 2-amino-3-fluoro-4-methylbenzoate;hydrochloride

C9H11ClFNO2 — CID 135309344

IUPACmethyl 2-amino-3-fluoro-4-methylbenzoate;hydrochloride
SMILESCOC(=O)c1ccc(C)c(F)c1N.Cl
InChIInChI=1S/C9H10FNO2.ClH/c1-5-3-4-6(9(12)13-2)8(11)7(5)10;/h3-4H,11H2,1-2H3;1H
InChIKeyWWFFRXNTNAASGC-UHFFFAOYSA-N
MW219.64 g/mol
LogP1.92
Rot. Bonds1

About methyl 2-amino-3-fluoro-4-methylbenzoate;hydrochloride

methyl 2-amino-3-fluoro-4-methylbenzoate;hydrochloride (PubChem CID 135309344) has the molecular formula C9H11ClFNO2 and a molecular weight of 219.64 g/mol. Its IUPAC name is methyl 2-amino-3-fluoro-4-methylbenzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-amino-3-fluoro-4-methylbenzoate;hydrochloride
PubChem CID135309344
Molecular FormulaC9H11ClFNO2
Molecular Weight219.64 g/mol
Exact Mass219.05
IUPAC Namemethyl 2-amino-3-fluoro-4-methylbenzoate;hydrochloride
SMILESCOC(=O)c1ccc(C)c(F)c1N.Cl
InChIInChI=1S/C9H10FNO2.ClH/c1-5-3-4-6(9(12)13-2)8(11)7(5)10;/h3-4H,11H2,1-2H3;1H
InChIKeyWWFFRXNTNAASGC-UHFFFAOYSA-N
XLogP1.92
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.64
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 2,4-diamino-3-fluorobenzoate
CID 171030777
methyl 2-amino-3,4-difluorobenzoate
CID 22621156
methyl 2-amino-4-bromo-3-fluorobenzoate
CID 118513566
dimethyl 2-amino-4-methylbenzene-1,3-dicarboxylate
CID 70548009
methyl 3-amino-2-fluoro-4-methoxybenzoate
CID 84668671
methyl 2-amino-4-hydroxy-3-methylbenzoate
CID 131285630
methyl 3-amino-2-fluoro-6-methylbenzoate
CID 84768925
ethyl 2-amino-3-fluoro-4-methoxybenzoate
CID 54595933
ethane;methyl 4-amino-5-bromo-2-fluoro-3-methylbenzoate
CID 176931839
methyl 2-fluoro-4-methyl-3-nitrobenzoate
CID 131875204
2,3-difluoro-N-methoxy-4-methylbenzamide
CID 168957228
methyl 3-amino-4-hydroxy-2-methylbenzoate
CID 84768345

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-fluoro-4-methylbenzoate;hydrochloride?
The IUPAC name of methyl 2-amino-3-fluoro-4-methylbenzoate;hydrochloride (CID 135309344) is methyl 2-amino-3-fluoro-4-methylbenzoate;hydrochloride.
What is the SMILES notation for methyl 2-amino-3-fluoro-4-methylbenzoate;hydrochloride?
The canonical SMILES for methyl 2-amino-3-fluoro-4-methylbenzoate;hydrochloride is COC(=O)c1ccc(C)c(F)c1N.Cl.
What is the InChIKey of methyl 2-amino-3-fluoro-4-methylbenzoate;hydrochloride?
The InChIKey is WWFFRXNTNAASGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FNO2.ClH/c1-5-3-4-6(9(12)13-2)8(11)7(5)10;/h3-4H,11H2,1-2H3;1H.
What are the key properties of methyl 2-amino-3-fluoro-4-methylbenzoate;hydrochloride?
methyl 2-amino-3-fluoro-4-methylbenzoate;hydrochloride has a molecular weight of 219.64 g/mol, XLogP of 1.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-fluoro-4-methylbenzoate;hydrochloride is sourced from PubChem (CID 135309344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).