ethyl 3-[N-methyl-3-(trifluoromethyl)anilino]-3-sulfanylidenepropanoate

C13H14F3NO2S — CID 10614512

IUPACethyl 3-[N-methyl-3-(trifluoromethyl)anilino]-3-sulfanylidenepropanoate
SMILESCCOC(=O)CC(=S)N(C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H14F3NO2S/c1-3-19-12(18)8-11(20)17(2)10-6-4-5-9(7-10)13(14,15)16/h4-7H,3,8H2,1-2H3
InChIKeyAAFQWFUZFULHEM-UHFFFAOYSA-N
MW305.32 g/mol
LogP3.42
Rot. Bonds4

About ethyl 3-[N-methyl-3-(trifluoromethyl)anilino]-3-sulfanylidenepropanoate

ethyl 3-[N-methyl-3-(trifluoromethyl)anilino]-3-sulfanylidenepropanoate (PubChem CID 10614512) has the molecular formula C13H14F3NO2S and a molecular weight of 305.32 g/mol. Its IUPAC name is ethyl 3-[N-methyl-3-(trifluoromethyl)anilino]-3-sulfanylidenepropanoate.

Molecular Properties

Compound Nameethyl 3-[N-methyl-3-(trifluoromethyl)anilino]-3-sulfanylidenepropanoate
PubChem CID10614512
Molecular FormulaC13H14F3NO2S
Molecular Weight305.32 g/mol
Exact Mass305.07
IUPAC Nameethyl 3-[N-methyl-3-(trifluoromethyl)anilino]-3-sulfanylidenepropanoate
SMILESCCOC(=O)CC(=S)N(C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H14F3NO2S/c1-3-19-12(18)8-11(20)17(2)10-6-4-5-9(7-10)13(14,15)16/h4-7H,3,8H2,1-2H3
InChIKeyAAFQWFUZFULHEM-UHFFFAOYSA-N
XLogP3.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[N-methyl-3-(trifluoromethyl)anilino]-3-sulfanylidenepropanoate?
The IUPAC name of ethyl 3-[N-methyl-3-(trifluoromethyl)anilino]-3-sulfanylidenepropanoate (CID 10614512) is ethyl 3-[N-methyl-3-(trifluoromethyl)anilino]-3-sulfanylidenepropanoate.
What is the SMILES notation for ethyl 3-[N-methyl-3-(trifluoromethyl)anilino]-3-sulfanylidenepropanoate?
The canonical SMILES for ethyl 3-[N-methyl-3-(trifluoromethyl)anilino]-3-sulfanylidenepropanoate is CCOC(=O)CC(=S)N(C)c1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 3-[N-methyl-3-(trifluoromethyl)anilino]-3-sulfanylidenepropanoate?
The InChIKey is AAFQWFUZFULHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO2S/c1-3-19-12(18)8-11(20)17(2)10-6-4-5-9(7-10)13(14,15)16/h4-7H,3,8H2,1-2H3.
What are the key properties of ethyl 3-[N-methyl-3-(trifluoromethyl)anilino]-3-sulfanylidenepropanoate?
ethyl 3-[N-methyl-3-(trifluoromethyl)anilino]-3-sulfanylidenepropanoate has a molecular weight of 305.32 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[N-methyl-3-(trifluoromethyl)anilino]-3-sulfanylidenepropanoate is sourced from PubChem (CID 10614512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).