methyl 3-(aminomethyl)-6-cyano-2-(difluoromethyl)benzoate

C11H10F2N2O2 — CID 134634862

IUPACmethyl 3-(aminomethyl)-6-cyano-2-(difluoromethyl)benzoate
SMILESCOC(=O)c1c(C#N)ccc(CN)c1C(F)F
InChIInChI=1S/C11H10F2N2O2/c1-17-11(16)9-7(5-15)3-2-6(4-14)8(9)10(12)13/h2-3,10H,4,14H2,1H3
InChIKeyPCJFMDPRDWGQKR-UHFFFAOYSA-N
MW240.21 g/mol
LogP1.74
Rot. Bonds3

About methyl 3-(aminomethyl)-6-cyano-2-(difluoromethyl)benzoate

methyl 3-(aminomethyl)-6-cyano-2-(difluoromethyl)benzoate (PubChem CID 134634862) has the molecular formula C11H10F2N2O2 and a molecular weight of 240.21 g/mol. Its IUPAC name is methyl 3-(aminomethyl)-6-cyano-2-(difluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(aminomethyl)-6-cyano-2-(difluoromethyl)benzoate
PubChem CID134634862
Molecular FormulaC11H10F2N2O2
Molecular Weight240.21 g/mol
Exact Mass240.07
IUPAC Namemethyl 3-(aminomethyl)-6-cyano-2-(difluoromethyl)benzoate
SMILESCOC(=O)c1c(C#N)ccc(CN)c1C(F)F
InChIInChI=1S/C11H10F2N2O2/c1-17-11(16)9-7(5-15)3-2-6(4-14)8(9)10(12)13/h2-3,10H,4,14H2,1H3
InChIKeyPCJFMDPRDWGQKR-UHFFFAOYSA-N
XLogP1.74
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(aminomethyl)-6-cyano-2-ethylbenzoate
CID 134613829
methyl 6-cyano-2,3-diethylbenzoate
CID 134613355
methyl 2-[4-(aminomethyl)-3-cyano-2-(difluoromethyl)phenyl]acetate
CID 134658093
methyl 3-cyano-6-(difluoromethoxy)-2-(difluoromethyl)benzoate
CID 134646520
methyl 2-(aminomethyl)-6-cyano-4-fluorobenzoate
CID 131470650
methyl 2-(bromomethyl)-6-cyano-3-(difluoromethyl)benzoate
CID 134645913
ethyl 3-cyano-2-(difluoromethyl)-6-(hydroxymethyl)benzoate
CID 134644860
methyl 4-(aminomethyl)-6-cyano-2-(difluoromethyl)pyridine-3-carboxylate
CID 133107066
methyl 4-cyano-2-(difluoromethyl)-3-methylbenzoate
CID 134646983
methyl 3-chloro-6-cyano-2-iodobenzoate
CID 130980799
methyl 3-bromo-4-cyano-2-(difluoromethyl)benzoate
CID 131340499
methyl 2-(chloromethyl)-4-cyano-3-(difluoromethyl)benzoate
CID 134646376

Frequently Asked Questions

What is the IUPAC name of methyl 3-(aminomethyl)-6-cyano-2-(difluoromethyl)benzoate?
The IUPAC name of methyl 3-(aminomethyl)-6-cyano-2-(difluoromethyl)benzoate (CID 134634862) is methyl 3-(aminomethyl)-6-cyano-2-(difluoromethyl)benzoate.
What is the SMILES notation for methyl 3-(aminomethyl)-6-cyano-2-(difluoromethyl)benzoate?
The canonical SMILES for methyl 3-(aminomethyl)-6-cyano-2-(difluoromethyl)benzoate is COC(=O)c1c(C#N)ccc(CN)c1C(F)F.
What is the InChIKey of methyl 3-(aminomethyl)-6-cyano-2-(difluoromethyl)benzoate?
The InChIKey is PCJFMDPRDWGQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2N2O2/c1-17-11(16)9-7(5-15)3-2-6(4-14)8(9)10(12)13/h2-3,10H,4,14H2,1H3.
What are the key properties of methyl 3-(aminomethyl)-6-cyano-2-(difluoromethyl)benzoate?
methyl 3-(aminomethyl)-6-cyano-2-(difluoromethyl)benzoate has a molecular weight of 240.21 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(aminomethyl)-6-cyano-2-(difluoromethyl)benzoate is sourced from PubChem (CID 134634862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).