2,2,2-trifluoroethyl N-(2,2-dimethoxyethyl)carbamate

C7H12F3NO4 — CID 65173320

IUPAC2,2,2-trifluoroethyl N-(2,2-dimethoxyethyl)carbamate
SMILESCOC(CNC(=O)OCC(F)(F)F)OC
InChIInChI=1S/C7H12F3NO4/c1-13-5(14-2)3-11-6(12)15-4-7(8,9)10/h5H,3-4H2,1-2H3,(H,11,12)
InChIKeyYKHAMKHNVXPZBL-UHFFFAOYSA-N
MW231.17 g/mol
LogP0.89
Rot. Bonds5

About 2,2,2-trifluoroethyl N-(2,2-dimethoxyethyl)carbamate

2,2,2-trifluoroethyl N-(2,2-dimethoxyethyl)carbamate (PubChem CID 65173320) has the molecular formula C7H12F3NO4 and a molecular weight of 231.17 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-(2,2-dimethoxyethyl)carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-(2,2-dimethoxyethyl)carbamate
PubChem CID65173320
Molecular FormulaC7H12F3NO4
Molecular Weight231.17 g/mol
Exact Mass231.07
IUPAC Name2,2,2-trifluoroethyl N-(2,2-dimethoxyethyl)carbamate
SMILESCOC(CNC(=O)OCC(F)(F)F)OC
InChIInChI=1S/C7H12F3NO4/c1-13-5(14-2)3-11-6(12)15-4-7(8,9)10/h5H,3-4H2,1-2H3,(H,11,12)
InChIKeyYKHAMKHNVXPZBL-UHFFFAOYSA-N
XLogP0.89
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.17
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-(2,2-dimethoxyethyl)carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-(2,2-dimethoxyethyl)carbamate (CID 65173320) is 2,2,2-trifluoroethyl N-(2,2-dimethoxyethyl)carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-(2,2-dimethoxyethyl)carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-(2,2-dimethoxyethyl)carbamate is COC(CNC(=O)OCC(F)(F)F)OC.
What is the InChIKey of 2,2,2-trifluoroethyl N-(2,2-dimethoxyethyl)carbamate?
The InChIKey is YKHAMKHNVXPZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO4/c1-13-5(14-2)3-11-6(12)15-4-7(8,9)10/h5H,3-4H2,1-2H3,(H,11,12).
What are the key properties of 2,2,2-trifluoroethyl N-(2,2-dimethoxyethyl)carbamate?
2,2,2-trifluoroethyl N-(2,2-dimethoxyethyl)carbamate has a molecular weight of 231.17 g/mol, XLogP of 0.89, 5 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-(2,2-dimethoxyethyl)carbamate is sourced from PubChem (CID 65173320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).