2,2,2-trifluoroethyl N-methyl-N-pent-4-enylcarbamate

C9H14F3NO2 — CID 115640629

IUPAC2,2,2-trifluoroethyl N-methyl-N-pent-4-enylcarbamate
SMILESC=CCCCN(C)C(=O)OCC(F)(F)F
InChIInChI=1S/C9H14F3NO2/c1-3-4-5-6-13(2)8(14)15-7-9(10,11)12/h3H,1,4-7H2,2H3
InChIKeyCDBDUPWGKZCVDJ-UHFFFAOYSA-N
MW225.21 g/mol
LogP2.58
Rot. Bonds5

About 2,2,2-trifluoroethyl N-methyl-N-pent-4-enylcarbamate

2,2,2-trifluoroethyl N-methyl-N-pent-4-enylcarbamate (PubChem CID 115640629) has the molecular formula C9H14F3NO2 and a molecular weight of 225.21 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-methyl-N-pent-4-enylcarbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-methyl-N-pent-4-enylcarbamate
PubChem CID115640629
Molecular FormulaC9H14F3NO2
Molecular Weight225.21 g/mol
Exact Mass225.10
IUPAC Name2,2,2-trifluoroethyl N-methyl-N-pent-4-enylcarbamate
SMILESC=CCCCN(C)C(=O)OCC(F)(F)F
InChIInChI=1S/C9H14F3NO2/c1-3-4-5-6-13(2)8(14)15-7-9(10,11)12/h3H,1,4-7H2,2H3
InChIKeyCDBDUPWGKZCVDJ-UHFFFAOYSA-N
XLogP2.58
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
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': '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-methyl-N-pent-4-enylcarbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-methyl-N-pent-4-enylcarbamate (CID 115640629) is 2,2,2-trifluoroethyl N-methyl-N-pent-4-enylcarbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-methyl-N-pent-4-enylcarbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-methyl-N-pent-4-enylcarbamate is C=CCCCN(C)C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-methyl-N-pent-4-enylcarbamate?
The InChIKey is CDBDUPWGKZCVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO2/c1-3-4-5-6-13(2)8(14)15-7-9(10,11)12/h3H,1,4-7H2,2H3.
What are the key properties of 2,2,2-trifluoroethyl N-methyl-N-pent-4-enylcarbamate?
2,2,2-trifluoroethyl N-methyl-N-pent-4-enylcarbamate has a molecular weight of 225.21 g/mol, XLogP of 2.58, 5 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-methyl-N-pent-4-enylcarbamate is sourced from PubChem (CID 115640629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).