methyl 3-amino-2,6-difluoro-5-methylbenzoate

C9H9F2NO2 — CID 84669845

IUPACmethyl 3-amino-2,6-difluoro-5-methylbenzoate
SMILESCOC(=O)c1c(F)c(C)cc(N)c1F
InChIInChI=1S/C9H9F2NO2/c1-4-3-5(12)8(11)6(7(4)10)9(13)14-2/h3H,12H2,1-2H3
InChIKeyFSCKZAPINBOACQ-UHFFFAOYSA-N
MW201.17 g/mol
LogP1.64
Rot. Bonds1

About methyl 3-amino-2,6-difluoro-5-methylbenzoate

methyl 3-amino-2,6-difluoro-5-methylbenzoate (PubChem CID 84669845) has the molecular formula C9H9F2NO2 and a molecular weight of 201.17 g/mol. Its IUPAC name is methyl 3-amino-2,6-difluoro-5-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-amino-2,6-difluoro-5-methylbenzoate
PubChem CID84669845
Molecular FormulaC9H9F2NO2
Molecular Weight201.17 g/mol
Exact Mass201.06
IUPAC Namemethyl 3-amino-2,6-difluoro-5-methylbenzoate
SMILESCOC(=O)c1c(F)c(C)cc(N)c1F
InChIInChI=1S/C9H9F2NO2/c1-4-3-5(12)8(11)6(7(4)10)9(13)14-2/h3H,12H2,1-2H3
InChIKeyFSCKZAPINBOACQ-UHFFFAOYSA-N
XLogP1.64
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.17
LogP ≤ 51.64
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 3-amino-2-fluoro-6-methylbenzoate
CID 84768925
methyl 2,6-difluoro-3-methoxy-5-methylbenzoate
CID 90163848
methyl 2,6-difluoro-3-methylbenzoate
CID 55255639
methyl 2-amino-6-fluoro-5-methoxy-3-methylbenzoate
CID 102741920
methyl 2,6-diamino-4-methylbenzoate
CID 57005581
methyl 5-tert-butyl-2-fluoro-6-hydroxy-3-methylbenzoate
CID 144982428
methyl 3,5-diamino-2-fluorobenzoate
CID 171024354
methyl 6-amino-3-chloro-2,4-difluorobenzoate
CID 139378115
ethane;methyl 5-amino-3-chloro-2-fluoro-6-hydroxybenzoate
CID 171788019
methyl 6-amino-2-fluoro-3-hydroxybenzoate
CID 84769545
dimethyl 4-amino-3,5,6-trifluorobenzene-1,2-dicarboxylate
CID 12045796
methyl 3-amino-1-hydroxy-5-methylpyridin-1-ium-4-carboxylate;methyl 3-fluoro-1-hydroxy-5-methylpyridin-1-ium-4-carboxylate
CID 158816185

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2,6-difluoro-5-methylbenzoate?
The IUPAC name of methyl 3-amino-2,6-difluoro-5-methylbenzoate (CID 84669845) is methyl 3-amino-2,6-difluoro-5-methylbenzoate.
What is the SMILES notation for methyl 3-amino-2,6-difluoro-5-methylbenzoate?
The canonical SMILES for methyl 3-amino-2,6-difluoro-5-methylbenzoate is COC(=O)c1c(F)c(C)cc(N)c1F.
What is the InChIKey of methyl 3-amino-2,6-difluoro-5-methylbenzoate?
The InChIKey is FSCKZAPINBOACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2NO2/c1-4-3-5(12)8(11)6(7(4)10)9(13)14-2/h3H,12H2,1-2H3.
What are the key properties of methyl 3-amino-2,6-difluoro-5-methylbenzoate?
methyl 3-amino-2,6-difluoro-5-methylbenzoate has a molecular weight of 201.17 g/mol, XLogP of 1.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2,6-difluoro-5-methylbenzoate is sourced from PubChem (CID 84669845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).