methyl 2-[4-(aminomethyl)-3-cyano-5-(trifluoromethyl)phenyl]acetate

C12H11F3N2O2 — CID 134635188

IUPACmethyl 2-[4-(aminomethyl)-3-cyano-5-(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)Cc1cc(C#N)c(CN)c(C(F)(F)F)c1
InChIInChI=1S/C12H11F3N2O2/c1-19-11(18)4-7-2-8(5-16)9(6-17)10(3-7)12(13,14)15/h2-3H,4,6,17H2,1H3
InChIKeySALCFQIWWLKTLX-UHFFFAOYSA-N
MW272.23 g/mol
LogP1.75
Rot. Bonds3

About methyl 2-[4-(aminomethyl)-3-cyano-5-(trifluoromethyl)phenyl]acetate

methyl 2-[4-(aminomethyl)-3-cyano-5-(trifluoromethyl)phenyl]acetate (PubChem CID 134635188) has the molecular formula C12H11F3N2O2 and a molecular weight of 272.23 g/mol. Its IUPAC name is methyl 2-[4-(aminomethyl)-3-cyano-5-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(aminomethyl)-3-cyano-5-(trifluoromethyl)phenyl]acetate
PubChem CID134635188
Molecular FormulaC12H11F3N2O2
Molecular Weight272.23 g/mol
Exact Mass272.08
IUPAC Namemethyl 2-[4-(aminomethyl)-3-cyano-5-(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)Cc1cc(C#N)c(CN)c(C(F)(F)F)c1
InChIInChI=1S/C12H11F3N2O2/c1-19-11(18)4-7-2-8(5-16)9(6-17)10(3-7)12(13,14)15/h2-3H,4,6,17H2,1H3
InChIKeySALCFQIWWLKTLX-UHFFFAOYSA-N
XLogP1.75
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.23
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[4-(aminomethyl)-3-chloro-5-cyanophenyl]acetate
CID 134658174
ethyl 2-[3-cyano-4-(hydroxymethyl)-5-(trifluoromethyl)phenyl]acetate
CID 134654694
methyl 2-[3-chloro-4-cyano-5-(trifluoromethyl)phenyl]acetate
CID 171030003
methyl 2-[4-iodo-3,5-bis(trifluoromethyl)phenyl]acetate
CID 134638468
methyl 2-[3-(aminomethyl)-5-cyano-4-sulfanylphenyl]acetate
CID 134658290
methyl 2-[4-(aminomethyl)-2-cyano-6-methylphenyl]acetate
CID 134635179
methyl 2-[4-cyano-3-formyl-5-(trifluoromethyl)phenyl]acetate
CID 134658297
ethyl 2-[4-(bromomethyl)-2-cyano-6-(trifluoromethyl)phenyl]acetate
CID 134652998
methyl 2-[2-(aminomethyl)-3-cyano-5-(difluoromethoxy)phenyl]acetate
CID 134658183
ethyl 2-[4-(aminomethyl)-3-cyano-5-(trifluoromethylsulfanyl)phenyl]acetate
CID 134654917
ethyl 2-[4-(aminomethyl)-3-cyano-5-ethylphenyl]acetate
CID 134652047
methyl 2-[4-cyano-2-fluoro-6-(trifluoromethyl)phenyl]acetate
CID 165344465

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(aminomethyl)-3-cyano-5-(trifluoromethyl)phenyl]acetate?
The IUPAC name of methyl 2-[4-(aminomethyl)-3-cyano-5-(trifluoromethyl)phenyl]acetate (CID 134635188) is methyl 2-[4-(aminomethyl)-3-cyano-5-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[4-(aminomethyl)-3-cyano-5-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for methyl 2-[4-(aminomethyl)-3-cyano-5-(trifluoromethyl)phenyl]acetate is COC(=O)Cc1cc(C#N)c(CN)c(C(F)(F)F)c1.
What is the InChIKey of methyl 2-[4-(aminomethyl)-3-cyano-5-(trifluoromethyl)phenyl]acetate?
The InChIKey is SALCFQIWWLKTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O2/c1-19-11(18)4-7-2-8(5-16)9(6-17)10(3-7)12(13,14)15/h2-3H,4,6,17H2,1H3.
What are the key properties of methyl 2-[4-(aminomethyl)-3-cyano-5-(trifluoromethyl)phenyl]acetate?
methyl 2-[4-(aminomethyl)-3-cyano-5-(trifluoromethyl)phenyl]acetate has a molecular weight of 272.23 g/mol, XLogP of 1.75, 3 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-5-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 134635188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).