[3-(trifluoromethyl)phenyl]methyl 3-aminothiophene-2-carboxylate

C13H10F3NO2S — CID 61315831

IUPAC[3-(trifluoromethyl)phenyl]methyl 3-aminothiophene-2-carboxylate
SMILESNc1ccsc1C(=O)OCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H10F3NO2S/c14-13(15,16)9-3-1-2-8(6-9)7-19-12(18)11-10(17)4-5-20-11/h1-6H,7,17H2
InChIKeyZKHFCOZWJSCIPL-UHFFFAOYSA-N
MW301.29 g/mol
LogP3.71
Rot. Bonds3

About [3-(trifluoromethyl)phenyl]methyl 3-aminothiophene-2-carboxylate

[3-(trifluoromethyl)phenyl]methyl 3-aminothiophene-2-carboxylate (PubChem CID 61315831) has the molecular formula C13H10F3NO2S and a molecular weight of 301.29 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl]methyl 3-aminothiophene-2-carboxylate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl]methyl 3-aminothiophene-2-carboxylate
PubChem CID61315831
Molecular FormulaC13H10F3NO2S
Molecular Weight301.29 g/mol
Exact Mass301.04
IUPAC Name[3-(trifluoromethyl)phenyl]methyl 3-aminothiophene-2-carboxylate
SMILESNc1ccsc1C(=O)OCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H10F3NO2S/c14-13(15,16)9-3-1-2-8(6-9)7-19-12(18)11-10(17)4-5-20-11/h1-6H,7,17H2
InChIKeyZKHFCOZWJSCIPL-UHFFFAOYSA-N
XLogP3.71
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl] 3-methylthiophene-2-carboxylate
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[3-(trifluoromethyl)phenyl]methyl 2-methylsulfanylpyridine-3-carboxylate
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dibenzyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate
CID 10503338
[3-(trifluoromethyl)phenyl]methyl 2-(1H-pyrazol-5-yl)acetate
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2-amino-3-oxo-3-phenylmethoxy-2-[[3-(trifluoromethyl)phenyl]methyl]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl]methyl 3-aminothiophene-2-carboxylate?
The IUPAC name of [3-(trifluoromethyl)phenyl]methyl 3-aminothiophene-2-carboxylate (CID 61315831) is [3-(trifluoromethyl)phenyl]methyl 3-aminothiophene-2-carboxylate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl]methyl 3-aminothiophene-2-carboxylate?
The canonical SMILES for [3-(trifluoromethyl)phenyl]methyl 3-aminothiophene-2-carboxylate is Nc1ccsc1C(=O)OCc1cccc(C(F)(F)F)c1.
What is the InChIKey of [3-(trifluoromethyl)phenyl]methyl 3-aminothiophene-2-carboxylate?
The InChIKey is ZKHFCOZWJSCIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO2S/c14-13(15,16)9-3-1-2-8(6-9)7-19-12(18)11-10(17)4-5-20-11/h1-6H,7,17H2.
What are the key properties of [3-(trifluoromethyl)phenyl]methyl 3-aminothiophene-2-carboxylate?
[3-(trifluoromethyl)phenyl]methyl 3-aminothiophene-2-carboxylate has a molecular weight of 301.29 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl]methyl 3-aminothiophene-2-carboxylate is sourced from PubChem (CID 61315831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).