2,2,2-trifluoroethyl N-[(E)-pent-3-enyl]carbamate

C8H12F3NO2 — CID 115629223

IUPAC2,2,2-trifluoroethyl N-[(E)-pent-3-enyl]carbamate
SMILESC/C=C/CCNC(=O)OCC(F)(F)F
InChIInChI=1S/C8H12F3NO2/c1-2-3-4-5-12-7(13)14-6-8(9,10)11/h2-3H,4-6H2,1H3,(H,12,13)/b3-2+
InChIKeyCHACFQPIWRHWDK-NSCUHMNNSA-N
MW211.18 g/mol
LogP2.24
Rot. Bonds4

About 2,2,2-trifluoroethyl N-[(E)-pent-3-enyl]carbamate

2,2,2-trifluoroethyl N-[(E)-pent-3-enyl]carbamate (PubChem CID 115629223) has the molecular formula C8H12F3NO2 and a molecular weight of 211.18 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[(E)-pent-3-enyl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[(E)-pent-3-enyl]carbamate
PubChem CID115629223
Molecular FormulaC8H12F3NO2
Molecular Weight211.18 g/mol
Exact Mass211.08
IUPAC Name2,2,2-trifluoroethyl N-[(E)-pent-3-enyl]carbamate
SMILESC/C=C/CCNC(=O)OCC(F)(F)F
InChIInChI=1S/C8H12F3NO2/c1-2-3-4-5-12-7(13)14-6-8(9,10)11/h2-3H,4-6H2,1H3,(H,12,13)/b3-2+
InChIKeyCHACFQPIWRHWDK-NSCUHMNNSA-N
XLogP2.24
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.18
LogP ≤ 52.24
H-Bond Donors ≤ 51
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-[(E)-pent-3-enyl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[(E)-pent-3-enyl]carbamate (CID 115629223) is 2,2,2-trifluoroethyl N-[(E)-pent-3-enyl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[(E)-pent-3-enyl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[(E)-pent-3-enyl]carbamate is C/C=C/CCNC(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-[(E)-pent-3-enyl]carbamate?
The InChIKey is CHACFQPIWRHWDK-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H12F3NO2/c1-2-3-4-5-12-7(13)14-6-8(9,10)11/h2-3H,4-6H2,1H3,(H,12,13)/b3-2+.
What are the key properties of 2,2,2-trifluoroethyl N-[(E)-pent-3-enyl]carbamate?
2,2,2-trifluoroethyl N-[(E)-pent-3-enyl]carbamate has a molecular weight of 211.18 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[(E)-pent-3-enyl]carbamate is sourced from PubChem (CID 115629223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).