methyl 2-(aminomethyl)-5,6-difluoro-1-benzofuran-7-carboxylate

C11H9F2NO3 — CID 164866385

IUPACmethyl 2-(aminomethyl)-5,6-difluoro-1-benzofuran-7-carboxylate
SMILESCOC(=O)c1c(F)c(F)cc2cc(CN)oc12
InChIInChI=1S/C11H9F2NO3/c1-16-11(15)8-9(13)7(12)3-5-2-6(4-14)17-10(5)8/h2-3H,4,14H2,1H3
InChIKeyAHRYTDPDRCZQCI-UHFFFAOYSA-N
MW241.19 g/mol
LogP1.96
Rot. Bonds2

About methyl 2-(aminomethyl)-5,6-difluoro-1-benzofuran-7-carboxylate

methyl 2-(aminomethyl)-5,6-difluoro-1-benzofuran-7-carboxylate (PubChem CID 164866385) has the molecular formula C11H9F2NO3 and a molecular weight of 241.19 g/mol. Its IUPAC name is methyl 2-(aminomethyl)-5,6-difluoro-1-benzofuran-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-(aminomethyl)-5,6-difluoro-1-benzofuran-7-carboxylate
PubChem CID164866385
Molecular FormulaC11H9F2NO3
Molecular Weight241.19 g/mol
Exact Mass241.06
IUPAC Namemethyl 2-(aminomethyl)-5,6-difluoro-1-benzofuran-7-carboxylate
SMILESCOC(=O)c1c(F)c(F)cc2cc(CN)oc12
InChIInChI=1S/C11H9F2NO3/c1-16-11(15)8-9(13)7(12)3-5-2-6(4-14)17-10(5)8/h2-3H,4,14H2,1H3
InChIKeyAHRYTDPDRCZQCI-UHFFFAOYSA-N
XLogP1.96
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.19
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(aminomethyl)-5-chloro-6-hydroxy-1-benzofuran-7-carboxylate
CID 164866492
methyl 2,5-bis(chloromethyl)-1-benzofuran-7-carboxylate
CID 11701778
methyl 2,3-diamino-6-fluorobenzoate
CID 22464954
3-amino-1-(2,3,6-trifluoro-5-methoxyphenyl)propan-1-one
CID 117337381
methyl 6-amino-3-chloro-2,4-difluorobenzoate
CID 139378115
methyl 4-(2-aminoethoxy)-2,6-difluorobenzoate;hydrochloride
CID 69214837
methyl 3-amino-2,6-difluoro-5-methylbenzoate
CID 84669845
methyl 5-fluoro-6-methoxy-1-benzofuran-2-carboxylate
CID 165463721
methyl 2,3,6-trifluoro-4-hydroxybenzoate
CID 131118987
methyl 2-(aminomethyl)-3-(difluoromethyl)-5-fluoropyridine-4-carboxylate
CID 133104155
methyl 2-(aminomethyl)-1-benzofuran-7-carboxylate;methyl 5-bromo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-benzofuran-7-carboxylate
CID 175764923
methyl 3-(aminomethyl)-5-bromofuran-2-carboxylate;hydrochloride
CID 171338286

Frequently Asked Questions

What is the IUPAC name of methyl 2-(aminomethyl)-5,6-difluoro-1-benzofuran-7-carboxylate?
The IUPAC name of methyl 2-(aminomethyl)-5,6-difluoro-1-benzofuran-7-carboxylate (CID 164866385) is methyl 2-(aminomethyl)-5,6-difluoro-1-benzofuran-7-carboxylate.
What is the SMILES notation for methyl 2-(aminomethyl)-5,6-difluoro-1-benzofuran-7-carboxylate?
The canonical SMILES for methyl 2-(aminomethyl)-5,6-difluoro-1-benzofuran-7-carboxylate is COC(=O)c1c(F)c(F)cc2cc(CN)oc12.
What is the InChIKey of methyl 2-(aminomethyl)-5,6-difluoro-1-benzofuran-7-carboxylate?
The InChIKey is AHRYTDPDRCZQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2NO3/c1-16-11(15)8-9(13)7(12)3-5-2-6(4-14)17-10(5)8/h2-3H,4,14H2,1H3.
What are the key properties of methyl 2-(aminomethyl)-5,6-difluoro-1-benzofuran-7-carboxylate?
methyl 2-(aminomethyl)-5,6-difluoro-1-benzofuran-7-carboxylate has a molecular weight of 241.19 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(aminomethyl)-5,6-difluoro-1-benzofuran-7-carboxylate is sourced from PubChem (CID 164866385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).