[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate

C15H11ClF3NO3S — CID 2482985

IUPAC[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OCC(=O)Nc1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C15H11ClF3NO3S/c1-8-5-6-24-13(8)14(22)23-7-11(21)20-12-9(15(17,18)19)3-2-4-10(12)16/h2-6H,7H2,1H3,(H,20,21)
InChIKeyMSRGAGDPUPUFBA-UHFFFAOYSA-N
MW377.77 g/mol
LogP4.52
Rot. Bonds4

About [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate

[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate (PubChem CID 2482985) has the molecular formula C15H11ClF3NO3S and a molecular weight of 377.77 g/mol. Its IUPAC name is [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
PubChem CID2482985
Molecular FormulaC15H11ClF3NO3S
Molecular Weight377.77 g/mol
Exact Mass377.01
IUPAC Name[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OCC(=O)Nc1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C15H11ClF3NO3S/c1-8-5-6-24-13(8)14(22)23-7-11(21)20-12-9(15(17,18)19)3-2-4-10(12)16/h2-6H,7H2,1H3,(H,20,21)
InChIKeyMSRGAGDPUPUFBA-UHFFFAOYSA-N
XLogP4.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.77
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The IUPAC name of [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate (CID 2482985) is [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The canonical SMILES for [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate is Cc1ccsc1C(=O)OCC(=O)Nc1c(Cl)cccc1C(F)(F)F.
What is the InChIKey of [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The InChIKey is MSRGAGDPUPUFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF3NO3S/c1-8-5-6-24-13(8)14(22)23-7-11(21)20-12-9(15(17,18)19)3-2-4-10(12)16/h2-6H,7H2,1H3,(H,20,21).
What are the key properties of [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate has a molecular weight of 377.77 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate is sourced from PubChem (CID 2482985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).