methyl 3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate

C8H6F3NO3S — CID 2805185

IUPACmethyl 3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)C(F)(F)F
InChIInChI=1S/C8H6F3NO3S/c1-15-6(13)5-4(2-3-16-5)12-7(14)8(9,10)11/h2-3H,1H3,(H,12,14)
InChIKeyCJNCTQZMIQZVQQ-UHFFFAOYSA-N
MW253.20 g/mol
LogP2.04
Rot. Bonds2

About methyl 3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate

methyl 3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate (PubChem CID 2805185) has the molecular formula C8H6F3NO3S and a molecular weight of 253.20 g/mol. Its IUPAC name is methyl 3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate
PubChem CID2805185
Molecular FormulaC8H6F3NO3S
Molecular Weight253.20 g/mol
Exact Mass253.00
IUPAC Namemethyl 3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)C(F)(F)F
InChIInChI=1S/C8H6F3NO3S/c1-15-6(13)5-4(2-3-16-5)12-7(14)8(9,10)11/h2-3H,1H3,(H,12,14)
InChIKeyCJNCTQZMIQZVQQ-UHFFFAOYSA-N
XLogP2.04
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.20
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate (CID 2805185) is methyl 3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)C(F)(F)F.
What is the InChIKey of methyl 3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate?
The InChIKey is CJNCTQZMIQZVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO3S/c1-15-6(13)5-4(2-3-16-5)12-7(14)8(9,10)11/h2-3H,1H3,(H,12,14).
What are the key properties of methyl 3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate?
methyl 3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate has a molecular weight of 253.20 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 2805185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).