2,2,2-trifluoroethyl N-propan-2-yl-N-prop-2-enylcarbamate

C9H14F3NO2 — CID 61068828

IUPAC2,2,2-trifluoroethyl N-propan-2-yl-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OCC(F)(F)F)C(C)C
InChIInChI=1S/C9H14F3NO2/c1-4-5-13(7(2)3)8(14)15-6-9(10,11)12/h4,7H,1,5-6H2,2-3H3
InChIKeyQSPHXLQOHNEZRE-UHFFFAOYSA-N
MW225.21 g/mol
LogP2.58
Rot. Bonds4

About 2,2,2-trifluoroethyl N-propan-2-yl-N-prop-2-enylcarbamate

2,2,2-trifluoroethyl N-propan-2-yl-N-prop-2-enylcarbamate (PubChem CID 61068828) has the molecular formula C9H14F3NO2 and a molecular weight of 225.21 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-propan-2-yl-N-prop-2-enylcarbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-propan-2-yl-N-prop-2-enylcarbamate
PubChem CID61068828
Molecular FormulaC9H14F3NO2
Molecular Weight225.21 g/mol
Exact Mass225.10
IUPAC Name2,2,2-trifluoroethyl N-propan-2-yl-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OCC(F)(F)F)C(C)C
InChIInChI=1S/C9H14F3NO2/c1-4-5-13(7(2)3)8(14)15-6-9(10,11)12/h4,7H,1,5-6H2,2-3H3
InChIKeyQSPHXLQOHNEZRE-UHFFFAOYSA-N
XLogP2.58
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.21
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-propan-2-yl-N-prop-2-enylcarbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-propan-2-yl-N-prop-2-enylcarbamate (CID 61068828) is 2,2,2-trifluoroethyl N-propan-2-yl-N-prop-2-enylcarbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-propan-2-yl-N-prop-2-enylcarbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-propan-2-yl-N-prop-2-enylcarbamate is C=CCN(C(=O)OCC(F)(F)F)C(C)C.
What is the InChIKey of 2,2,2-trifluoroethyl N-propan-2-yl-N-prop-2-enylcarbamate?
The InChIKey is QSPHXLQOHNEZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO2/c1-4-5-13(7(2)3)8(14)15-6-9(10,11)12/h4,7H,1,5-6H2,2-3H3.
What are the key properties of 2,2,2-trifluoroethyl N-propan-2-yl-N-prop-2-enylcarbamate?
2,2,2-trifluoroethyl N-propan-2-yl-N-prop-2-enylcarbamate has a molecular weight of 225.21 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-propan-2-yl-N-prop-2-enylcarbamate is sourced from PubChem (CID 61068828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).