2,2,2-tribromoethyl N,N-di(propan-2-yl)carbamate

C9H16Br3NO2 — CID 86208200

IUPAC2,2,2-tribromoethyl N,N-di(propan-2-yl)carbamate
SMILESCC(C)N(C(=O)OCC(Br)(Br)Br)C(C)C
InChIInChI=1S/C9H16Br3NO2/c1-6(2)13(7(3)4)8(14)15-5-9(10,11)12/h6-7H,5H2,1-4H3
InChIKeyKGKKCQPIEVRUQA-UHFFFAOYSA-N
MW409.94 g/mol
LogP4.08
Rot. Bonds3

About 2,2,2-tribromoethyl N,N-di(propan-2-yl)carbamate

2,2,2-tribromoethyl N,N-di(propan-2-yl)carbamate (PubChem CID 86208200) has the molecular formula C9H16Br3NO2 and a molecular weight of 409.94 g/mol. Its IUPAC name is 2,2,2-tribromoethyl N,N-di(propan-2-yl)carbamate.

Molecular Properties

Compound Name2,2,2-tribromoethyl N,N-di(propan-2-yl)carbamate
PubChem CID86208200
Molecular FormulaC9H16Br3NO2
Molecular Weight409.94 g/mol
Exact Mass406.87
IUPAC Name2,2,2-tribromoethyl N,N-di(propan-2-yl)carbamate
SMILESCC(C)N(C(=O)OCC(Br)(Br)Br)C(C)C
InChIInChI=1S/C9H16Br3NO2/c1-6(2)13(7(3)4)8(14)15-5-9(10,11)12/h6-7H,5H2,1-4H3
InChIKeyKGKKCQPIEVRUQA-UHFFFAOYSA-N
XLogP4.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.94
LogP ≤ 54.08
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-tribromoethyl N,N-di(propan-2-yl)carbamate?
The IUPAC name of 2,2,2-tribromoethyl N,N-di(propan-2-yl)carbamate (CID 86208200) is 2,2,2-tribromoethyl N,N-di(propan-2-yl)carbamate.
What is the SMILES notation for 2,2,2-tribromoethyl N,N-di(propan-2-yl)carbamate?
The canonical SMILES for 2,2,2-tribromoethyl N,N-di(propan-2-yl)carbamate is CC(C)N(C(=O)OCC(Br)(Br)Br)C(C)C.
What is the InChIKey of 2,2,2-tribromoethyl N,N-di(propan-2-yl)carbamate?
The InChIKey is KGKKCQPIEVRUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16Br3NO2/c1-6(2)13(7(3)4)8(14)15-5-9(10,11)12/h6-7H,5H2,1-4H3.
What are the key properties of 2,2,2-tribromoethyl N,N-di(propan-2-yl)carbamate?
2,2,2-tribromoethyl N,N-di(propan-2-yl)carbamate has a molecular weight of 409.94 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-tribromoethyl N,N-di(propan-2-yl)carbamate is sourced from PubChem (CID 86208200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).