2,2,2-trichloroethyl N-(3-fluorobut-2-enyl)carbamate

C7H9Cl3FNO2 — CID 135056556

IUPAC2,2,2-trichloroethyl N-(3-fluorobut-2-enyl)carbamate
SMILESCC(F)=CCNC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C7H9Cl3FNO2/c1-5(11)2-3-12-6(13)14-4-7(8,9)10/h2H,3-4H2,1H3,(H,12,13)
InChIKeyKWOQXMFZNQJALX-UHFFFAOYSA-N
MW264.51 g/mol
LogP2.96
Rot. Bonds3

About 2,2,2-trichloroethyl N-(3-fluorobut-2-enyl)carbamate

2,2,2-trichloroethyl N-(3-fluorobut-2-enyl)carbamate (PubChem CID 135056556) has the molecular formula C7H9Cl3FNO2 and a molecular weight of 264.51 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-(3-fluorobut-2-enyl)carbamate.

Molecular Properties

Compound Name2,2,2-trichloroethyl N-(3-fluorobut-2-enyl)carbamate
PubChem CID135056556
Molecular FormulaC7H9Cl3FNO2
Molecular Weight264.51 g/mol
Exact Mass262.97
IUPAC Name2,2,2-trichloroethyl N-(3-fluorobut-2-enyl)carbamate
SMILESCC(F)=CCNC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C7H9Cl3FNO2/c1-5(11)2-3-12-6(13)14-4-7(8,9)10/h2H,3-4H2,1H3,(H,12,13)
InChIKeyKWOQXMFZNQJALX-UHFFFAOYSA-N
XLogP2.96
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.51
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl N-(3-fluorobut-2-enyl)carbamate?
The IUPAC name of 2,2,2-trichloroethyl N-(3-fluorobut-2-enyl)carbamate (CID 135056556) is 2,2,2-trichloroethyl N-(3-fluorobut-2-enyl)carbamate.
What is the SMILES notation for 2,2,2-trichloroethyl N-(3-fluorobut-2-enyl)carbamate?
The canonical SMILES for 2,2,2-trichloroethyl N-(3-fluorobut-2-enyl)carbamate is CC(F)=CCNC(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl N-(3-fluorobut-2-enyl)carbamate?
The InChIKey is KWOQXMFZNQJALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9Cl3FNO2/c1-5(11)2-3-12-6(13)14-4-7(8,9)10/h2H,3-4H2,1H3,(H,12,13).
What are the key properties of 2,2,2-trichloroethyl N-(3-fluorobut-2-enyl)carbamate?
2,2,2-trichloroethyl N-(3-fluorobut-2-enyl)carbamate has a molecular weight of 264.51 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl N-(3-fluorobut-2-enyl)carbamate is sourced from PubChem (CID 135056556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).