2,2,2-trifluoroethyl N-(2-but-3-enoxyethyl)carbamate

C9H14F3NO3 — CID 103853139

IUPAC2,2,2-trifluoroethyl N-(2-but-3-enoxyethyl)carbamate
SMILESC=CCCOCCNC(=O)OCC(F)(F)F
InChIInChI=1S/C9H14F3NO3/c1-2-3-5-15-6-4-13-8(14)16-7-9(10,11)12/h2H,1,3-7H2,(H,13,14)
InChIKeyQYRKRQKHWQBOMM-UHFFFAOYSA-N
MW241.21 g/mol
LogP1.87
Rot. Bonds7

About 2,2,2-trifluoroethyl N-(2-but-3-enoxyethyl)carbamate

2,2,2-trifluoroethyl N-(2-but-3-enoxyethyl)carbamate (PubChem CID 103853139) has the molecular formula C9H14F3NO3 and a molecular weight of 241.21 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-(2-but-3-enoxyethyl)carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-(2-but-3-enoxyethyl)carbamate
PubChem CID103853139
Molecular FormulaC9H14F3NO3
Molecular Weight241.21 g/mol
Exact Mass241.09
IUPAC Name2,2,2-trifluoroethyl N-(2-but-3-enoxyethyl)carbamate
SMILESC=CCCOCCNC(=O)OCC(F)(F)F
InChIInChI=1S/C9H14F3NO3/c1-2-3-5-15-6-4-13-8(14)16-7-9(10,11)12/h2H,1,3-7H2,(H,13,14)
InChIKeyQYRKRQKHWQBOMM-UHFFFAOYSA-N
XLogP1.87
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-but-3-enoxyethyl)carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-(2-but-3-enoxyethyl)carbamate (CID 103853139) is 2,2,2-trifluoroethyl N-(2-but-3-enoxyethyl)carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-(2-but-3-enoxyethyl)carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-(2-but-3-enoxyethyl)carbamate is C=CCCOCCNC(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-(2-but-3-enoxyethyl)carbamate?
The InChIKey is QYRKRQKHWQBOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO3/c1-2-3-5-15-6-4-13-8(14)16-7-9(10,11)12/h2H,1,3-7H2,(H,13,14).
What are the key properties of 2,2,2-trifluoroethyl N-(2-but-3-enoxyethyl)carbamate?
2,2,2-trifluoroethyl N-(2-but-3-enoxyethyl)carbamate has a molecular weight of 241.21 g/mol, XLogP of 1.87, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-(2-but-3-enoxyethyl)carbamate is sourced from PubChem (CID 103853139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).