2,2,2-trichloroethyl N-butyl-N-propylcarbamate

C10H18Cl3NO2 — CID 89281606

IUPAC2,2,2-trichloroethyl N-butyl-N-propylcarbamate
SMILESCCCCN(CCC)C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C10H18Cl3NO2/c1-3-5-7-14(6-4-2)9(15)16-8-10(11,12)13/h3-8H2,1-2H3
InChIKeySAKUCQDTJNJGNO-UHFFFAOYSA-N
MW290.62 g/mol
LogP4.01
Rot. Bonds6

About 2,2,2-trichloroethyl N-butyl-N-propylcarbamate

2,2,2-trichloroethyl N-butyl-N-propylcarbamate (PubChem CID 89281606) has the molecular formula C10H18Cl3NO2 and a molecular weight of 290.62 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-butyl-N-propylcarbamate.

Molecular Properties

Compound Name2,2,2-trichloroethyl N-butyl-N-propylcarbamate
PubChem CID89281606
Molecular FormulaC10H18Cl3NO2
Molecular Weight290.62 g/mol
Exact Mass289.04
IUPAC Name2,2,2-trichloroethyl N-butyl-N-propylcarbamate
SMILESCCCCN(CCC)C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C10H18Cl3NO2/c1-3-5-7-14(6-4-2)9(15)16-8-10(11,12)13/h3-8H2,1-2H3
InChIKeySAKUCQDTJNJGNO-UHFFFAOYSA-N
XLogP4.01
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.62
LogP ≤ 54.01
H-Bond Donors ≤ 50
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-butyl-N-propylcarbamate?
The IUPAC name of 2,2,2-trichloroethyl N-butyl-N-propylcarbamate (CID 89281606) is 2,2,2-trichloroethyl N-butyl-N-propylcarbamate.
What is the SMILES notation for 2,2,2-trichloroethyl N-butyl-N-propylcarbamate?
The canonical SMILES for 2,2,2-trichloroethyl N-butyl-N-propylcarbamate is CCCCN(CCC)C(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl N-butyl-N-propylcarbamate?
The InChIKey is SAKUCQDTJNJGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18Cl3NO2/c1-3-5-7-14(6-4-2)9(15)16-8-10(11,12)13/h3-8H2,1-2H3.
What are the key properties of 2,2,2-trichloroethyl N-butyl-N-propylcarbamate?
2,2,2-trichloroethyl N-butyl-N-propylcarbamate has a molecular weight of 290.62 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl N-butyl-N-propylcarbamate is sourced from PubChem (CID 89281606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).