methyl 5-(4-fluorophenyl)-3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate

C14H9F4NO3S — CID 2807868

IUPACmethyl 5-(4-fluorophenyl)-3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccc(F)cc2)cc1NC(=O)C(F)(F)F
InChIInChI=1S/C14H9F4NO3S/c1-22-12(20)11-9(19-13(21)14(16,17)18)6-10(23-11)7-2-4-8(15)5-3-7/h2-6H,1H3,(H,19,21)
InChIKeyYRKMNJMCAVVOAR-UHFFFAOYSA-N
MW347.29 g/mol
LogP3.84
Rot. Bonds3

About methyl 5-(4-fluorophenyl)-3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate

methyl 5-(4-fluorophenyl)-3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate (PubChem CID 2807868) has the molecular formula C14H9F4NO3S and a molecular weight of 347.29 g/mol. Its IUPAC name is methyl 5-(4-fluorophenyl)-3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-fluorophenyl)-3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate
PubChem CID2807868
Molecular FormulaC14H9F4NO3S
Molecular Weight347.29 g/mol
Exact Mass347.02
IUPAC Namemethyl 5-(4-fluorophenyl)-3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccc(F)cc2)cc1NC(=O)C(F)(F)F
InChIInChI=1S/C14H9F4NO3S/c1-22-12(20)11-9(19-13(21)14(16,17)18)6-10(23-11)7-2-4-8(15)5-3-7/h2-6H,1H3,(H,19,21)
InChIKeyYRKMNJMCAVVOAR-UHFFFAOYSA-N
XLogP3.84
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.29
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-fluorophenyl)-3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate?
The IUPAC name of methyl 5-(4-fluorophenyl)-3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate (CID 2807868) is methyl 5-(4-fluorophenyl)-3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-(4-fluorophenyl)-3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-(4-fluorophenyl)-3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate is COC(=O)c1sc(-c2ccc(F)cc2)cc1NC(=O)C(F)(F)F.
What is the InChIKey of methyl 5-(4-fluorophenyl)-3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate?
The InChIKey is YRKMNJMCAVVOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F4NO3S/c1-22-12(20)11-9(19-13(21)14(16,17)18)6-10(23-11)7-2-4-8(15)5-3-7/h2-6H,1H3,(H,19,21).
What are the key properties of methyl 5-(4-fluorophenyl)-3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate?
methyl 5-(4-fluorophenyl)-3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate has a molecular weight of 347.29 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-fluorophenyl)-3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 2807868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).