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

C12H11F3N2O3 — CID 134634854

IUPACmethyl 2-[3-(aminomethyl)-5-cyano-2-(trifluoromethoxy)phenyl]acetate
SMILESCOC(=O)Cc1cc(C#N)cc(CN)c1OC(F)(F)F
InChIInChI=1S/C12H11F3N2O3/c1-19-10(18)4-8-2-7(5-16)3-9(6-17)11(8)20-12(13,14)15/h2-3H,4,6,17H2,1H3
InChIKeyCGYXHWQNPZAAOW-UHFFFAOYSA-N
MW288.23 g/mol
LogP1.63
Rot. Bonds4

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

methyl 2-[3-(aminomethyl)-5-cyano-2-(trifluoromethoxy)phenyl]acetate (PubChem CID 134634854) has the molecular formula C12H11F3N2O3 and a molecular weight of 288.23 g/mol. Its IUPAC name is methyl 2-[3-(aminomethyl)-5-cyano-2-(trifluoromethoxy)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(aminomethyl)-5-cyano-2-(trifluoromethoxy)phenyl]acetate
PubChem CID134634854
Molecular FormulaC12H11F3N2O3
Molecular Weight288.23 g/mol
Exact Mass288.07
IUPAC Namemethyl 2-[3-(aminomethyl)-5-cyano-2-(trifluoromethoxy)phenyl]acetate
SMILESCOC(=O)Cc1cc(C#N)cc(CN)c1OC(F)(F)F
InChIInChI=1S/C12H11F3N2O3/c1-19-10(18)4-8-2-7(5-16)3-9(6-17)11(8)20-12(13,14)15/h2-3H,4,6,17H2,1H3
InChIKeyCGYXHWQNPZAAOW-UHFFFAOYSA-N
XLogP1.63
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.23
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[2-bromo-5-cyano-3-(trifluoromethyl)phenyl]acetate
CID 134634220
methyl 2-(5-cyano-2,3-diethylphenyl)acetate
CID 134613444
methyl 2-[5-(aminomethyl)-2-iodo-3-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134659206
methyl 2-(2-chloro-5-cyano-3-methylphenyl)acetate
CID 171029913
methyl 2-[2-bromo-5-cyano-3-(hydroxymethyl)phenyl]acetate
CID 134638894
methyl 2-[4-(aminomethyl)-5-cyano-2-hydroxyphenyl]acetate
CID 134658267
methyl 5-cyano-3-methyl-2-(trifluoromethoxy)benzoate
CID 134649679
methyl 2-[3-(aminomethyl)-2-cyano-5-(trifluoromethylsulfanyl)phenyl]acetate
CID 134634834
methyl 2-[4-amino-5-(aminomethyl)-3-(trifluoromethoxy)-2-pyridinyl]acetate
CID 133086377
methyl 2-[4-(aminomethyl)-2-cyano-3-(trifluoromethylsulfanyl)phenyl]acetate
CID 134635169
methyl 2-[2-amino-5-cyano-3-(difluoromethoxy)phenyl]acetate
CID 171024348
methyl 2-[3-ethyl-2-(trifluoromethoxy)phenyl]acetate
CID 170999184

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(aminomethyl)-5-cyano-2-(trifluoromethoxy)phenyl]acetate?
The IUPAC name of methyl 2-[3-(aminomethyl)-5-cyano-2-(trifluoromethoxy)phenyl]acetate (CID 134634854) is methyl 2-[3-(aminomethyl)-5-cyano-2-(trifluoromethoxy)phenyl]acetate.
What is the SMILES notation for methyl 2-[3-(aminomethyl)-5-cyano-2-(trifluoromethoxy)phenyl]acetate?
The canonical SMILES for methyl 2-[3-(aminomethyl)-5-cyano-2-(trifluoromethoxy)phenyl]acetate is COC(=O)Cc1cc(C#N)cc(CN)c1OC(F)(F)F.
What is the InChIKey of methyl 2-[3-(aminomethyl)-5-cyano-2-(trifluoromethoxy)phenyl]acetate?
The InChIKey is CGYXHWQNPZAAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O3/c1-19-10(18)4-8-2-7(5-16)3-9(6-17)11(8)20-12(13,14)15/h2-3H,4,6,17H2,1H3.
What are the key properties of methyl 2-[3-(aminomethyl)-5-cyano-2-(trifluoromethoxy)phenyl]acetate?
methyl 2-[3-(aminomethyl)-5-cyano-2-(trifluoromethoxy)phenyl]acetate has a molecular weight of 288.23 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(aminomethyl)-5-cyano-2-(trifluoromethoxy)phenyl]acetate is sourced from PubChem (CID 134634854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).