methyl 4-(aminomethyl)-3-cyano-2-(difluoromethoxy)benzoate

C11H10F2N2O3 — CID 134645625

IUPACmethyl 4-(aminomethyl)-3-cyano-2-(difluoromethoxy)benzoate
SMILESCOC(=O)c1ccc(CN)c(C#N)c1OC(F)F
InChIInChI=1S/C11H10F2N2O3/c1-17-10(16)7-3-2-6(4-14)8(5-15)9(7)18-11(12)13/h2-3,11H,4,14H2,1H3
InChIKeyMFYCXBVQTKQGDB-UHFFFAOYSA-N
MW256.21 g/mol
LogP1.40
Rot. Bonds4

About methyl 4-(aminomethyl)-3-cyano-2-(difluoromethoxy)benzoate

methyl 4-(aminomethyl)-3-cyano-2-(difluoromethoxy)benzoate (PubChem CID 134645625) has the molecular formula C11H10F2N2O3 and a molecular weight of 256.21 g/mol. Its IUPAC name is methyl 4-(aminomethyl)-3-cyano-2-(difluoromethoxy)benzoate.

Molecular Properties

Compound Namemethyl 4-(aminomethyl)-3-cyano-2-(difluoromethoxy)benzoate
PubChem CID134645625
Molecular FormulaC11H10F2N2O3
Molecular Weight256.21 g/mol
Exact Mass256.07
IUPAC Namemethyl 4-(aminomethyl)-3-cyano-2-(difluoromethoxy)benzoate
SMILESCOC(=O)c1ccc(CN)c(C#N)c1OC(F)F
InChIInChI=1S/C11H10F2N2O3/c1-17-10(16)7-3-2-6(4-14)8(5-15)9(7)18-11(12)13/h2-3,11H,4,14H2,1H3
InChIKeyMFYCXBVQTKQGDB-UHFFFAOYSA-N
XLogP1.40
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.21
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-cyano-2-(difluoromethoxy)-4-methylbenzoate
CID 134646354
methyl 4-(aminomethyl)-2-cyano-3-hydroxybenzoate
CID 131462429
methyl 2-cyano-4-(difluoromethoxy)-3-(hydroxymethyl)benzoate
CID 134646581
methyl 2-[4-(aminomethyl)-3-cyano-2-methoxyphenyl]acetate
CID 134640541
methyl 2-[4-(aminomethyl)-3-cyano-2-(difluoromethyl)phenyl]acetate
CID 134658093
methyl 2-chloro-3-cyano-4-(difluoromethoxy)benzoate
CID 134646095
methyl 3-chloro-2-cyano-4-(difluoromethoxy)benzoate
CID 134646099
methyl 3-(aminomethyl)-2-cyano-6-(trifluoromethoxy)benzoate
CID 134645717
methyl 2-[3-cyano-2-(difluoromethoxy)-4-methoxyphenyl]acetate
CID 134635055
methyl 4-(aminomethyl)naphthalene-1-carboxylate;hydrochloride
CID 67187321
6-(aminomethyl)-3-cyano-2-(difluoromethoxy)benzoic acid
CID 134651856
3-acetyl-6-bromo-2-(difluoromethoxy)benzonitrile
CID 171000692

Frequently Asked Questions

What is the IUPAC name of methyl 4-(aminomethyl)-3-cyano-2-(difluoromethoxy)benzoate?
The IUPAC name of methyl 4-(aminomethyl)-3-cyano-2-(difluoromethoxy)benzoate (CID 134645625) is methyl 4-(aminomethyl)-3-cyano-2-(difluoromethoxy)benzoate.
What is the SMILES notation for methyl 4-(aminomethyl)-3-cyano-2-(difluoromethoxy)benzoate?
The canonical SMILES for methyl 4-(aminomethyl)-3-cyano-2-(difluoromethoxy)benzoate is COC(=O)c1ccc(CN)c(C#N)c1OC(F)F.
What is the InChIKey of methyl 4-(aminomethyl)-3-cyano-2-(difluoromethoxy)benzoate?
The InChIKey is MFYCXBVQTKQGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2N2O3/c1-17-10(16)7-3-2-6(4-14)8(5-15)9(7)18-11(12)13/h2-3,11H,4,14H2,1H3.
What are the key properties of methyl 4-(aminomethyl)-3-cyano-2-(difluoromethoxy)benzoate?
methyl 4-(aminomethyl)-3-cyano-2-(difluoromethoxy)benzoate has a molecular weight of 256.21 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(aminomethyl)-3-cyano-2-(difluoromethoxy)benzoate is sourced from PubChem (CID 134645625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).