methyl 2-[4-(aminomethyl)-3-cyano-2-(difluoromethyl)phenyl]acetate

C12H12F2N2O2 — CID 134658093

IUPACmethyl 2-[4-(aminomethyl)-3-cyano-2-(difluoromethyl)phenyl]acetate
SMILESCOC(=O)Cc1ccc(CN)c(C#N)c1C(F)F
InChIInChI=1S/C12H12F2N2O2/c1-18-10(17)4-7-2-3-8(5-15)9(6-16)11(7)12(13)14/h2-3,12H,4-5,15H2,1H3
InChIKeyGQGZKOAUFVYMAV-UHFFFAOYSA-N
MW254.24 g/mol
LogP1.67
Rot. Bonds4

About methyl 2-[4-(aminomethyl)-3-cyano-2-(difluoromethyl)phenyl]acetate

methyl 2-[4-(aminomethyl)-3-cyano-2-(difluoromethyl)phenyl]acetate (PubChem CID 134658093) has the molecular formula C12H12F2N2O2 and a molecular weight of 254.24 g/mol. Its IUPAC name is methyl 2-[4-(aminomethyl)-3-cyano-2-(difluoromethyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(aminomethyl)-3-cyano-2-(difluoromethyl)phenyl]acetate
PubChem CID134658093
Molecular FormulaC12H12F2N2O2
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Namemethyl 2-[4-(aminomethyl)-3-cyano-2-(difluoromethyl)phenyl]acetate
SMILESCOC(=O)Cc1ccc(CN)c(C#N)c1C(F)F
InChIInChI=1S/C12H12F2N2O2/c1-18-10(17)4-7-2-3-8(5-15)9(6-16)11(7)12(13)14/h2-3,12H,4-5,15H2,1H3
InChIKeyGQGZKOAUFVYMAV-UHFFFAOYSA-N
XLogP1.67
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[4-(aminomethyl)-3-cyano-2-methylphenyl]acetate
CID 134635184
methyl 2-[6-(aminomethyl)-2-cyano-3-(difluoromethyl)phenyl]acetate
CID 134658118
methyl 2-[4-(aminomethyl)-3-cyano-2-methoxyphenyl]acetate
CID 134640541
ethyl 2-[3-cyano-2-(difluoromethyl)-4-methoxyphenyl]acetate
CID 134654817
methyl 2-[3-(aminomethyl)-6-chloro-2-cyanophenyl]acetate
CID 134658169
ethyl 2-[4-(chloromethyl)-2-cyano-3-(difluoromethyl)phenyl]acetate
CID 134633310
ethyl 2-[4-(bromomethyl)-2-cyano-3-(difluoromethyl)phenyl]acetate
CID 134652609
methyl 2-[4-(aminomethyl)-2-cyano-3-(trifluoromethylsulfanyl)phenyl]acetate
CID 134635169
ethyl 2-[2-cyano-3-(difluoromethyl)-4-fluorophenyl]acetate
CID 134654457
methyl 3-(aminomethyl)-6-cyano-2-(difluoromethyl)benzoate
CID 134634862
methyl 2-[5-(aminomethyl)-4-(difluoromethyl)-3-pyridinyl]acetate
CID 134671472
methyl 4-(aminomethyl)-3-cyano-2-(difluoromethoxy)benzoate
CID 134645625

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(aminomethyl)-3-cyano-2-(difluoromethyl)phenyl]acetate?
The IUPAC name of methyl 2-[4-(aminomethyl)-3-cyano-2-(difluoromethyl)phenyl]acetate (CID 134658093) is methyl 2-[4-(aminomethyl)-3-cyano-2-(difluoromethyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[4-(aminomethyl)-3-cyano-2-(difluoromethyl)phenyl]acetate?
The canonical SMILES for methyl 2-[4-(aminomethyl)-3-cyano-2-(difluoromethyl)phenyl]acetate is COC(=O)Cc1ccc(CN)c(C#N)c1C(F)F.
What is the InChIKey of methyl 2-[4-(aminomethyl)-3-cyano-2-(difluoromethyl)phenyl]acetate?
The InChIKey is GQGZKOAUFVYMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O2/c1-18-10(17)4-7-2-3-8(5-15)9(6-16)11(7)12(13)14/h2-3,12H,4-5,15H2,1H3.
What are the key properties of methyl 2-[4-(aminomethyl)-3-cyano-2-(difluoromethyl)phenyl]acetate?
methyl 2-[4-(aminomethyl)-3-cyano-2-(difluoromethyl)phenyl]acetate has a molecular weight of 254.24 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(aminomethyl)-3-cyano-2-(difluoromethyl)phenyl]acetate is sourced from PubChem (CID 134658093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).