2,2,2-trifluoroethyl N-(5-chloro-2,4-dimethoxyphenyl)carbamate

C11H11ClF3NO4 — CID 39871429

IUPAC2,2,2-trifluoroethyl N-(5-chloro-2,4-dimethoxyphenyl)carbamate
SMILESCOc1cc(OC)c(NC(=O)OCC(F)(F)F)cc1Cl
InChIInChI=1S/C11H11ClF3NO4/c1-18-8-4-9(19-2)7(3-6(8)12)16-10(17)20-5-11(13,14)15/h3-4H,5H2,1-2H3,(H,16,17)
InChIKeyAFNJYJUORFDXQJ-UHFFFAOYSA-N
MW313.66 g/mol
LogP3.47
Rot. Bonds4

About 2,2,2-trifluoroethyl N-(5-chloro-2,4-dimethoxyphenyl)carbamate

2,2,2-trifluoroethyl N-(5-chloro-2,4-dimethoxyphenyl)carbamate (PubChem CID 39871429) has the molecular formula C11H11ClF3NO4 and a molecular weight of 313.66 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-(5-chloro-2,4-dimethoxyphenyl)carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-(5-chloro-2,4-dimethoxyphenyl)carbamate
PubChem CID39871429
Molecular FormulaC11H11ClF3NO4
Molecular Weight313.66 g/mol
Exact Mass313.03
IUPAC Name2,2,2-trifluoroethyl N-(5-chloro-2,4-dimethoxyphenyl)carbamate
SMILESCOc1cc(OC)c(NC(=O)OCC(F)(F)F)cc1Cl
InChIInChI=1S/C11H11ClF3NO4/c1-18-8-4-9(19-2)7(3-6(8)12)16-10(17)20-5-11(13,14)15/h3-4H,5H2,1-2H3,(H,16,17)
InChIKeyAFNJYJUORFDXQJ-UHFFFAOYSA-N
XLogP3.47
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.66
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-(5-chloro-2,4-dimethoxyphenyl)carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-(5-chloro-2,4-dimethoxyphenyl)carbamate (CID 39871429) is 2,2,2-trifluoroethyl N-(5-chloro-2,4-dimethoxyphenyl)carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-(5-chloro-2,4-dimethoxyphenyl)carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-(5-chloro-2,4-dimethoxyphenyl)carbamate is COc1cc(OC)c(NC(=O)OCC(F)(F)F)cc1Cl.
What is the InChIKey of 2,2,2-trifluoroethyl N-(5-chloro-2,4-dimethoxyphenyl)carbamate?
The InChIKey is AFNJYJUORFDXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF3NO4/c1-18-8-4-9(19-2)7(3-6(8)12)16-10(17)20-5-11(13,14)15/h3-4H,5H2,1-2H3,(H,16,17).
What are the key properties of 2,2,2-trifluoroethyl N-(5-chloro-2,4-dimethoxyphenyl)carbamate?
2,2,2-trifluoroethyl N-(5-chloro-2,4-dimethoxyphenyl)carbamate has a molecular weight of 313.66 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-(5-chloro-2,4-dimethoxyphenyl)carbamate is sourced from PubChem (CID 39871429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).