methyl 2-[2-(aminomethyl)-3-cyano-5-(difluoromethoxy)phenyl]acetate

C12H12F2N2O3 — CID 134658183

IUPACmethyl 2-[2-(aminomethyl)-3-cyano-5-(difluoromethoxy)phenyl]acetate
SMILESCOC(=O)Cc1cc(OC(F)F)cc(C#N)c1CN
InChIInChI=1S/C12H12F2N2O3/c1-18-11(17)4-7-2-9(19-12(13)14)3-8(5-15)10(7)6-16/h2-3,12H,4,6,16H2,1H3
InChIKeyNWBKHAMFIZAXCX-UHFFFAOYSA-N
MW270.24 g/mol
LogP1.33
Rot. Bonds5

About methyl 2-[2-(aminomethyl)-3-cyano-5-(difluoromethoxy)phenyl]acetate

methyl 2-[2-(aminomethyl)-3-cyano-5-(difluoromethoxy)phenyl]acetate (PubChem CID 134658183) has the molecular formula C12H12F2N2O3 and a molecular weight of 270.24 g/mol. Its IUPAC name is methyl 2-[2-(aminomethyl)-3-cyano-5-(difluoromethoxy)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(aminomethyl)-3-cyano-5-(difluoromethoxy)phenyl]acetate
PubChem CID134658183
Molecular FormulaC12H12F2N2O3
Molecular Weight270.24 g/mol
Exact Mass270.08
IUPAC Namemethyl 2-[2-(aminomethyl)-3-cyano-5-(difluoromethoxy)phenyl]acetate
SMILESCOC(=O)Cc1cc(OC(F)F)cc(C#N)c1CN
InChIInChI=1S/C12H12F2N2O3/c1-18-11(17)4-7-2-9(19-12(13)14)3-8(5-15)10(7)6-16/h2-3,12H,4,6,16H2,1H3
InChIKeyNWBKHAMFIZAXCX-UHFFFAOYSA-N
XLogP1.33
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-cyano-4-(difluoromethoxy)-6-ethylphenyl]acetic acid
CID 135742926
methyl 2-[2-cyano-5-(difluoromethoxy)-3-ethylphenyl]acetate
CID 134613957
methyl 2-[5-(aminomethyl)-3-cyano-2-(difluoromethoxy)phenyl]acetate
CID 134658208
ethyl 2-[2-chloro-3-cyano-5-(difluoromethoxy)phenyl]acetate
CID 134653060
methyl 2-[2-(bromomethyl)-5-(difluoromethoxy)-3-methylphenyl]acetate
CID 171017767
methyl 2-[4-(aminomethyl)-3-cyano-5-(trifluoromethyl)phenyl]acetate
CID 134635188
2-[3-cyano-5-(difluoromethoxy)-2-sulfanylphenyl]acetic acid
CID 134640446
methyl 2-[5-cyano-4-(difluoromethoxy)-2-ethylphenyl]acetate
CID 134613385
methyl 2-[4-(aminomethyl)-3-chloro-5-cyanophenyl]acetate
CID 134658174
methyl 2-amino-6-cyano-4-(difluoromethoxy)benzoate
CID 171023609
methyl 2-[3-(aminomethyl)-4-cyano-2-methylphenyl]acetate
CID 134634845
methyl 2-[3-(bromomethyl)-5-(difluoromethoxy)-2-methylphenyl]acetate
CID 171017399

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(aminomethyl)-3-cyano-5-(difluoromethoxy)phenyl]acetate?
The IUPAC name of methyl 2-[2-(aminomethyl)-3-cyano-5-(difluoromethoxy)phenyl]acetate (CID 134658183) is methyl 2-[2-(aminomethyl)-3-cyano-5-(difluoromethoxy)phenyl]acetate.
What is the SMILES notation for methyl 2-[2-(aminomethyl)-3-cyano-5-(difluoromethoxy)phenyl]acetate?
The canonical SMILES for methyl 2-[2-(aminomethyl)-3-cyano-5-(difluoromethoxy)phenyl]acetate is COC(=O)Cc1cc(OC(F)F)cc(C#N)c1CN.
What is the InChIKey of methyl 2-[2-(aminomethyl)-3-cyano-5-(difluoromethoxy)phenyl]acetate?
The InChIKey is NWBKHAMFIZAXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O3/c1-18-11(17)4-7-2-9(19-12(13)14)3-8(5-15)10(7)6-16/h2-3,12H,4,6,16H2,1H3.
What are the key properties of methyl 2-[2-(aminomethyl)-3-cyano-5-(difluoromethoxy)phenyl]acetate?
methyl 2-[2-(aminomethyl)-3-cyano-5-(difluoromethoxy)phenyl]acetate has a molecular weight of 270.24 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(aminomethyl)-3-cyano-5-(difluoromethoxy)phenyl]acetate is sourced from PubChem (CID 134658183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).