methyl 2-(aminomethyl)-6-cyano-4-fluorobenzoate

C10H9FN2O2 — CID 131470650

IUPACmethyl 2-(aminomethyl)-6-cyano-4-fluorobenzoate
SMILESCOC(=O)c1c(C#N)cc(F)cc1CN
InChIInChI=1S/C10H9FN2O2/c1-15-10(14)9-6(4-12)2-8(11)3-7(9)5-13/h2-3H,4,12H2,1H3
InChIKeyKAYBYTOCOKDBJX-UHFFFAOYSA-N
MW208.19 g/mol
LogP0.94
Rot. Bonds2

About methyl 2-(aminomethyl)-6-cyano-4-fluorobenzoate

methyl 2-(aminomethyl)-6-cyano-4-fluorobenzoate (PubChem CID 131470650) has the molecular formula C10H9FN2O2 and a molecular weight of 208.19 g/mol. Its IUPAC name is methyl 2-(aminomethyl)-6-cyano-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-(aminomethyl)-6-cyano-4-fluorobenzoate
PubChem CID131470650
Molecular FormulaC10H9FN2O2
Molecular Weight208.19 g/mol
Exact Mass208.06
IUPAC Namemethyl 2-(aminomethyl)-6-cyano-4-fluorobenzoate
SMILESCOC(=O)c1c(C#N)cc(F)cc1CN
InChIInChI=1S/C10H9FN2O2/c1-15-10(14)9-6(4-12)2-8(11)3-7(9)5-13/h2-3H,4,12H2,1H3
InChIKeyKAYBYTOCOKDBJX-UHFFFAOYSA-N
XLogP0.94
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.19
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-acetyl-3-ethyl-5-fluorobenzonitrile
CID 131325161
methyl 2-cyano-6-ethyl-4-methylbenzoate
CID 134613889
methyl 3-(aminomethyl)-6-cyano-2-ethylbenzoate
CID 134613829
methyl 3-(aminomethyl)-6-cyano-2-(difluoromethyl)benzoate
CID 134634862
methyl 2-cyano-4-hydroxy-6-(hydroxymethyl)benzoate
CID 131531228
methyl 4-(aminomethyl)-6-cyano-2-(difluoromethyl)pyridine-3-carboxylate
CID 133107066
methyl 3-cyano-5-fluoro-2-hydroxybenzoate
CID 130951356
methyl 5-(aminomethyl)-2-cyano-4-methylbenzoate
CID 131493610
methyl 5-(aminomethyl)-4-cyano-2-hydroxybenzoate
CID 131470636
methyl 3-cyano-5-fluoro-2-methoxybenzoate
CID 134647232
methyl 5-(aminomethyl)-2-chloro-4-cyanobenzoate
CID 131595721
methyl 2-(bromomethyl)-4-chloro-6-cyanobenzoate
CID 131328524

Frequently Asked Questions

What is the IUPAC name of methyl 2-(aminomethyl)-6-cyano-4-fluorobenzoate?
The IUPAC name of methyl 2-(aminomethyl)-6-cyano-4-fluorobenzoate (CID 131470650) is methyl 2-(aminomethyl)-6-cyano-4-fluorobenzoate.
What is the SMILES notation for methyl 2-(aminomethyl)-6-cyano-4-fluorobenzoate?
The canonical SMILES for methyl 2-(aminomethyl)-6-cyano-4-fluorobenzoate is COC(=O)c1c(C#N)cc(F)cc1CN.
What is the InChIKey of methyl 2-(aminomethyl)-6-cyano-4-fluorobenzoate?
The InChIKey is KAYBYTOCOKDBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN2O2/c1-15-10(14)9-6(4-12)2-8(11)3-7(9)5-13/h2-3H,4,12H2,1H3.
What are the key properties of methyl 2-(aminomethyl)-6-cyano-4-fluorobenzoate?
methyl 2-(aminomethyl)-6-cyano-4-fluorobenzoate has a molecular weight of 208.19 g/mol, XLogP of 0.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(aminomethyl)-6-cyano-4-fluorobenzoate is sourced from PubChem (CID 131470650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).