methyl 2-[6-(aminomethyl)-2-cyano-3-(difluoromethyl)phenyl]acetate

C12H12F2N2O2 — CID 134658118

IUPACmethyl 2-[6-(aminomethyl)-2-cyano-3-(difluoromethyl)phenyl]acetate
SMILESCOC(=O)Cc1c(CN)ccc(C(F)F)c1C#N
InChIInChI=1S/C12H12F2N2O2/c1-18-11(17)4-9-7(5-15)2-3-8(12(13)14)10(9)6-16/h2-3,12H,4-5,15H2,1H3
InChIKeyHOYOOHYHNVJHED-UHFFFAOYSA-N
MW254.24 g/mol
LogP1.67
Rot. Bonds4

About methyl 2-[6-(aminomethyl)-2-cyano-3-(difluoromethyl)phenyl]acetate

methyl 2-[6-(aminomethyl)-2-cyano-3-(difluoromethyl)phenyl]acetate (PubChem CID 134658118) has the molecular formula C12H12F2N2O2 and a molecular weight of 254.24 g/mol. Its IUPAC name is methyl 2-[6-(aminomethyl)-2-cyano-3-(difluoromethyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-(aminomethyl)-2-cyano-3-(difluoromethyl)phenyl]acetate
PubChem CID134658118
Molecular FormulaC12H12F2N2O2
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Namemethyl 2-[6-(aminomethyl)-2-cyano-3-(difluoromethyl)phenyl]acetate
SMILESCOC(=O)Cc1c(CN)ccc(C(F)F)c1C#N
InChIInChI=1S/C12H12F2N2O2/c1-18-11(17)4-9-7(5-15)2-3-8(12(13)14)10(9)6-16/h2-3,12H,4-5,15H2,1H3
InChIKeyHOYOOHYHNVJHED-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

ethyl 2-[2-cyano-3-(difluoromethyl)-6-(hydroxymethyl)phenyl]acetate
CID 134653748
methyl 2-[4-(aminomethyl)-3-cyano-2-(difluoromethyl)phenyl]acetate
CID 134658093
methyl 2-[3-(aminomethyl)-6-chloro-2-cyanophenyl]acetate
CID 134658169
ethyl 2-[6-bromo-2-cyano-3-(difluoromethyl)phenyl]acetate
CID 134652469
3-(aminomethyl)-2-cyano-6-(difluoromethyl)benzoic acid
CID 134651869
methyl 2-[4-(aminomethyl)-3-cyano-2-methylphenyl]acetate
CID 134635184
methyl 2-[4-(aminomethyl)-3-cyano-2-methoxyphenyl]acetate
CID 134640541
ethyl 2-[2-bromo-3-cyano-4-(difluoromethyl)phenyl]acetate
CID 134652452
methyl 2-[4-(aminomethyl)-2-cyano-3-(trifluoromethylsulfanyl)phenyl]acetate
CID 134635169
methyl 2-[3-chloro-2-cyano-5-(difluoromethyl)-4-pyridinyl]acetate
CID 134674118
methyl 2-[2-cyano-5-(difluoromethyl)-3-methyl-4-pyridinyl]acetate
CID 133107684
methyl 2-[2-bromo-6-cyano-4-(difluoromethyl)-3-pyridinyl]acetate
CID 171029556

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-(aminomethyl)-2-cyano-3-(difluoromethyl)phenyl]acetate?
The IUPAC name of methyl 2-[6-(aminomethyl)-2-cyano-3-(difluoromethyl)phenyl]acetate (CID 134658118) is methyl 2-[6-(aminomethyl)-2-cyano-3-(difluoromethyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[6-(aminomethyl)-2-cyano-3-(difluoromethyl)phenyl]acetate?
The canonical SMILES for methyl 2-[6-(aminomethyl)-2-cyano-3-(difluoromethyl)phenyl]acetate is COC(=O)Cc1c(CN)ccc(C(F)F)c1C#N.
What is the InChIKey of methyl 2-[6-(aminomethyl)-2-cyano-3-(difluoromethyl)phenyl]acetate?
The InChIKey is HOYOOHYHNVJHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O2/c1-18-11(17)4-9-7(5-15)2-3-8(12(13)14)10(9)6-16/h2-3,12H,4-5,15H2,1H3.
What are the key properties of methyl 2-[6-(aminomethyl)-2-cyano-3-(difluoromethyl)phenyl]acetate?
methyl 2-[6-(aminomethyl)-2-cyano-3-(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-[6-(aminomethyl)-2-cyano-3-(difluoromethyl)phenyl]acetate is sourced from PubChem (CID 134658118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).