methyl 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-2,2-dimethylpropanoate

C13H16F3NO2S — CID 79630315

IUPACmethyl 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CSc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C13H16F3NO2S/c1-12(2,11(18)19-3)7-20-10-5-4-8(6-9(10)17)13(14,15)16/h4-6H,7,17H2,1-3H3
InChIKeyKMDJZBZZEYHKOM-UHFFFAOYSA-N
MW307.34 g/mol
LogP3.58
Rot. Bonds4

About methyl 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-2,2-dimethylpropanoate

methyl 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-2,2-dimethylpropanoate (PubChem CID 79630315) has the molecular formula C13H16F3NO2S and a molecular weight of 307.34 g/mol. Its IUPAC name is methyl 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-2,2-dimethylpropanoate
PubChem CID79630315
Molecular FormulaC13H16F3NO2S
Molecular Weight307.34 g/mol
Exact Mass307.09
IUPAC Namemethyl 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CSc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C13H16F3NO2S/c1-12(2,11(18)19-3)7-20-10-5-4-8(6-9(10)17)13(14,15)16/h4-6H,7,17H2,1-3H3
InChIKeyKMDJZBZZEYHKOM-UHFFFAOYSA-N
XLogP3.58
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-2,2-dimethylpropanoate (CID 79630315) is methyl 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-2,2-dimethylpropanoate is COC(=O)C(C)(C)CSc1ccc(C(F)(F)F)cc1N.
What is the InChIKey of methyl 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-2,2-dimethylpropanoate?
The InChIKey is KMDJZBZZEYHKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2S/c1-12(2,11(18)19-3)7-20-10-5-4-8(6-9(10)17)13(14,15)16/h4-6H,7,17H2,1-3H3.
What are the key properties of methyl 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-2,2-dimethylpropanoate?
methyl 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-2,2-dimethylpropanoate has a molecular weight of 307.34 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-2,2-dimethylpropanoate is sourced from PubChem (CID 79630315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).