2,2,2-trichloroethyl N-but-2-ynylcarbamate

C7H8Cl3NO2 — CID 135076351

IUPAC2,2,2-trichloroethyl N-but-2-ynylcarbamate
SMILESCC#CCNC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C7H8Cl3NO2/c1-2-3-4-11-6(12)13-5-7(8,9)10/h4-5H2,1H3,(H,11,12)
InChIKeyYHTZPAXKIQNIMM-UHFFFAOYSA-N
MW244.50 g/mol
LogP2.11
Rot. Bonds2

About 2,2,2-trichloroethyl N-but-2-ynylcarbamate

2,2,2-trichloroethyl N-but-2-ynylcarbamate (PubChem CID 135076351) has the molecular formula C7H8Cl3NO2 and a molecular weight of 244.50 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-but-2-ynylcarbamate.

Molecular Properties

Compound Name2,2,2-trichloroethyl N-but-2-ynylcarbamate
PubChem CID135076351
Molecular FormulaC7H8Cl3NO2
Molecular Weight244.50 g/mol
Exact Mass242.96
IUPAC Name2,2,2-trichloroethyl N-but-2-ynylcarbamate
SMILESCC#CCNC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C7H8Cl3NO2/c1-2-3-4-11-6(12)13-5-7(8,9)10/h4-5H2,1H3,(H,11,12)
InChIKeyYHTZPAXKIQNIMM-UHFFFAOYSA-N
XLogP2.11
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.50
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl N-but-2-ynylcarbamate?
The IUPAC name of 2,2,2-trichloroethyl N-but-2-ynylcarbamate (CID 135076351) is 2,2,2-trichloroethyl N-but-2-ynylcarbamate.
What is the SMILES notation for 2,2,2-trichloroethyl N-but-2-ynylcarbamate?
The canonical SMILES for 2,2,2-trichloroethyl N-but-2-ynylcarbamate is CC#CCNC(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl N-but-2-ynylcarbamate?
The InChIKey is YHTZPAXKIQNIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8Cl3NO2/c1-2-3-4-11-6(12)13-5-7(8,9)10/h4-5H2,1H3,(H,11,12).
What are the key properties of 2,2,2-trichloroethyl N-but-2-ynylcarbamate?
2,2,2-trichloroethyl N-but-2-ynylcarbamate has a molecular weight of 244.50 g/mol, XLogP of 2.11, 2 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-but-2-ynylcarbamate is sourced from PubChem (CID 135076351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).