N-(2-bromoethyl)-N-(2,2-difluoroethyl)-2,4,5-trimethyloxolane-3-carboxamide

C12H20BrF2NO2 — CID 107491598

IUPACN-(2-bromoethyl)-N-(2,2-difluoroethyl)-2,4,5-trimethyloxolane-3-carboxamide
SMILESCC1OC(C)C(C(=O)N(CCBr)CC(F)F)C1C
InChIInChI=1S/C12H20BrF2NO2/c1-7-8(2)18-9(3)11(7)12(17)16(5-4-13)6-10(14)15/h7-11H,4-6H2,1-3H3
InChIKeyDYZBRUAHHPZEQI-UHFFFAOYSA-N
MW328.20 g/mol
LogP2.53
Rot. Bonds5

About N-(2-bromoethyl)-N-(2,2-difluoroethyl)-2,4,5-trimethyloxolane-3-carboxamide

N-(2-bromoethyl)-N-(2,2-difluoroethyl)-2,4,5-trimethyloxolane-3-carboxamide (PubChem CID 107491598) has the molecular formula C12H20BrF2NO2 and a molecular weight of 328.20 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-(2,2-difluoroethyl)-2,4,5-trimethyloxolane-3-carboxamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-(2,2-difluoroethyl)-2,4,5-trimethyloxolane-3-carboxamide
PubChem CID107491598
Molecular FormulaC12H20BrF2NO2
Molecular Weight328.20 g/mol
Exact Mass327.06
IUPAC NameN-(2-bromoethyl)-N-(2,2-difluoroethyl)-2,4,5-trimethyloxolane-3-carboxamide
SMILESCC1OC(C)C(C(=O)N(CCBr)CC(F)F)C1C
InChIInChI=1S/C12H20BrF2NO2/c1-7-8(2)18-9(3)11(7)12(17)16(5-4-13)6-10(14)15/h7-11H,4-6H2,1-3H3
InChIKeyDYZBRUAHHPZEQI-UHFFFAOYSA-N
XLogP2.53
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.20
LogP ≤ 52.53
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 N-(2-bromoethyl)-N-(2,2-difluoroethyl)-2,4,5-trimethyloxolane-3-carboxamide?
The IUPAC name of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-2,4,5-trimethyloxolane-3-carboxamide (CID 107491598) is N-(2-bromoethyl)-N-(2,2-difluoroethyl)-2,4,5-trimethyloxolane-3-carboxamide.
What is the SMILES notation for N-(2-bromoethyl)-N-(2,2-difluoroethyl)-2,4,5-trimethyloxolane-3-carboxamide?
The canonical SMILES for N-(2-bromoethyl)-N-(2,2-difluoroethyl)-2,4,5-trimethyloxolane-3-carboxamide is CC1OC(C)C(C(=O)N(CCBr)CC(F)F)C1C.
What is the InChIKey of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-2,4,5-trimethyloxolane-3-carboxamide?
The InChIKey is DYZBRUAHHPZEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrF2NO2/c1-7-8(2)18-9(3)11(7)12(17)16(5-4-13)6-10(14)15/h7-11H,4-6H2,1-3H3.
What are the key properties of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-2,4,5-trimethyloxolane-3-carboxamide?
N-(2-bromoethyl)-N-(2,2-difluoroethyl)-2,4,5-trimethyloxolane-3-carboxamide has a molecular weight of 328.20 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-(2,2-difluoroethyl)-2,4,5-trimethyloxolane-3-carboxamide is sourced from PubChem (CID 107491598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).