2,2,2-trifluoroethyl N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylcarbamate

C11H11ClF3NO2S — CID 63373742

IUPAC2,2,2-trifluoroethyl N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylcarbamate
SMILESC=CCN(Cc1ccc(Cl)s1)C(=O)OCC(F)(F)F
InChIInChI=1S/C11H11ClF3NO2S/c1-2-5-16(6-8-3-4-9(12)19-8)10(17)18-7-11(13,14)15/h2-4H,1,5-7H2
InChIKeyYSHDJLIJJDDBLJ-UHFFFAOYSA-N
MW313.73 g/mol
LogP4.09
Rot. Bonds5

About 2,2,2-trifluoroethyl N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylcarbamate

2,2,2-trifluoroethyl N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylcarbamate (PubChem CID 63373742) has the molecular formula C11H11ClF3NO2S and a molecular weight of 313.73 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylcarbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylcarbamate
PubChem CID63373742
Molecular FormulaC11H11ClF3NO2S
Molecular Weight313.73 g/mol
Exact Mass313.02
IUPAC Name2,2,2-trifluoroethyl N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylcarbamate
SMILESC=CCN(Cc1ccc(Cl)s1)C(=O)OCC(F)(F)F
InChIInChI=1S/C11H11ClF3NO2S/c1-2-5-16(6-8-3-4-9(12)19-8)10(17)18-7-11(13,14)15/h2-4H,1,5-7H2
InChIKeyYSHDJLIJJDDBLJ-UHFFFAOYSA-N
XLogP4.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.73
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylcarbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylcarbamate (CID 63373742) is 2,2,2-trifluoroethyl N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylcarbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylcarbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylcarbamate is C=CCN(Cc1ccc(Cl)s1)C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylcarbamate?
The InChIKey is YSHDJLIJJDDBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF3NO2S/c1-2-5-16(6-8-3-4-9(12)19-8)10(17)18-7-11(13,14)15/h2-4H,1,5-7H2.
What are the key properties of 2,2,2-trifluoroethyl N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylcarbamate?
2,2,2-trifluoroethyl N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylcarbamate has a molecular weight of 313.73 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylcarbamate is sourced from PubChem (CID 63373742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).