methyl 2-[5-amino-2-methylsulfanyl-4-(trifluoromethyl)phenyl]acetate

C11H12F3NO2S — CID 164549827

IUPACmethyl 2-[5-amino-2-methylsulfanyl-4-(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)Cc1cc(N)c(C(F)(F)F)cc1SC
InChIInChI=1S/C11H12F3NO2S/c1-17-10(16)4-6-3-8(15)7(11(12,13)14)5-9(6)18-2/h3,5H,4,15H2,1-2H3
InChIKeyMIQHKGQZISFPPG-UHFFFAOYSA-N
MW279.28 g/mol
LogP2.72
Rot. Bonds3

About methyl 2-[5-amino-2-methylsulfanyl-4-(trifluoromethyl)phenyl]acetate

methyl 2-[5-amino-2-methylsulfanyl-4-(trifluoromethyl)phenyl]acetate (PubChem CID 164549827) has the molecular formula C11H12F3NO2S and a molecular weight of 279.28 g/mol. Its IUPAC name is methyl 2-[5-amino-2-methylsulfanyl-4-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-amino-2-methylsulfanyl-4-(trifluoromethyl)phenyl]acetate
PubChem CID164549827
Molecular FormulaC11H12F3NO2S
Molecular Weight279.28 g/mol
Exact Mass279.05
IUPAC Namemethyl 2-[5-amino-2-methylsulfanyl-4-(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)Cc1cc(N)c(C(F)(F)F)cc1SC
InChIInChI=1S/C11H12F3NO2S/c1-17-10(16)4-6-3-8(15)7(11(12,13)14)5-9(6)18-2/h3,5H,4,15H2,1-2H3
InChIKeyMIQHKGQZISFPPG-UHFFFAOYSA-N
XLogP2.72
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-[3-amino-4-(trifluoromethyl)phenyl]acetate
CID 117720475
Methyl 2-[5-amino-2-fluoro-4-(trifluoromethyl)phenyl]acetate
CID 164549733
Methyl 2-[2-methylsulfanyl-5-nitro-4-(trifluoromethyl)phenyl]acetate
CID 164549929
2-Amino-5-(trifluoromethylthio)phenylacetic acid ethyl ester
CID 121234554
Ethyl 2-[4-cyano-5-nitro-2-(trifluoromethylsulfanyl)phenyl]acetate
CID 134654129

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-amino-2-methylsulfanyl-4-(trifluoromethyl)phenyl]acetate?
The IUPAC name of methyl 2-[5-amino-2-methylsulfanyl-4-(trifluoromethyl)phenyl]acetate (CID 164549827) is methyl 2-[5-amino-2-methylsulfanyl-4-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[5-amino-2-methylsulfanyl-4-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for methyl 2-[5-amino-2-methylsulfanyl-4-(trifluoromethyl)phenyl]acetate is COC(=O)Cc1cc(N)c(C(F)(F)F)cc1SC.
What is the InChIKey of methyl 2-[5-amino-2-methylsulfanyl-4-(trifluoromethyl)phenyl]acetate?
The InChIKey is MIQHKGQZISFPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2S/c1-17-10(16)4-6-3-8(15)7(11(12,13)14)5-9(6)18-2/h3,5H,4,15H2,1-2H3.
What are the key properties of methyl 2-[5-amino-2-methylsulfanyl-4-(trifluoromethyl)phenyl]acetate?
methyl 2-[5-amino-2-methylsulfanyl-4-(trifluoromethyl)phenyl]acetate has a molecular weight of 279.28 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-amino-2-methylsulfanyl-4-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 164549827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).