N-(2-bromoethyl)-2,4,5-trimethyl-N-(2,2,2-trifluoroethyl)oxolane-3-carboxamide

C12H19BrF3NO2 — CID 107492382

IUPACN-(2-bromoethyl)-2,4,5-trimethyl-N-(2,2,2-trifluoroethyl)oxolane-3-carboxamide
SMILESCC1OC(C)C(C(=O)N(CCBr)CC(F)(F)F)C1C
InChIInChI=1S/C12H19BrF3NO2/c1-7-8(2)19-9(3)10(7)11(18)17(5-4-13)6-12(14,15)16/h7-10H,4-6H2,1-3H3
InChIKeyGSBWOQDTVLJNEX-UHFFFAOYSA-N
MW346.19 g/mol
LogP2.83
Rot. Bonds4

About N-(2-bromoethyl)-2,4,5-trimethyl-N-(2,2,2-trifluoroethyl)oxolane-3-carboxamide

N-(2-bromoethyl)-2,4,5-trimethyl-N-(2,2,2-trifluoroethyl)oxolane-3-carboxamide (PubChem CID 107492382) has the molecular formula C12H19BrF3NO2 and a molecular weight of 346.19 g/mol. Its IUPAC name is N-(2-bromoethyl)-2,4,5-trimethyl-N-(2,2,2-trifluoroethyl)oxolane-3-carboxamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-2,4,5-trimethyl-N-(2,2,2-trifluoroethyl)oxolane-3-carboxamide
PubChem CID107492382
Molecular FormulaC12H19BrF3NO2
Molecular Weight346.19 g/mol
Exact Mass345.06
IUPAC NameN-(2-bromoethyl)-2,4,5-trimethyl-N-(2,2,2-trifluoroethyl)oxolane-3-carboxamide
SMILESCC1OC(C)C(C(=O)N(CCBr)CC(F)(F)F)C1C
InChIInChI=1S/C12H19BrF3NO2/c1-7-8(2)19-9(3)10(7)11(18)17(5-4-13)6-12(14,15)16/h7-10H,4-6H2,1-3H3
InChIKeyGSBWOQDTVLJNEX-UHFFFAOYSA-N
XLogP2.83
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.19
LogP ≤ 52.83
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)-2,4,5-trimethyl-N-(2,2,2-trifluoroethyl)oxolane-3-carboxamide?
The IUPAC name of N-(2-bromoethyl)-2,4,5-trimethyl-N-(2,2,2-trifluoroethyl)oxolane-3-carboxamide (CID 107492382) is N-(2-bromoethyl)-2,4,5-trimethyl-N-(2,2,2-trifluoroethyl)oxolane-3-carboxamide.
What is the SMILES notation for N-(2-bromoethyl)-2,4,5-trimethyl-N-(2,2,2-trifluoroethyl)oxolane-3-carboxamide?
The canonical SMILES for N-(2-bromoethyl)-2,4,5-trimethyl-N-(2,2,2-trifluoroethyl)oxolane-3-carboxamide is CC1OC(C)C(C(=O)N(CCBr)CC(F)(F)F)C1C.
What is the InChIKey of N-(2-bromoethyl)-2,4,5-trimethyl-N-(2,2,2-trifluoroethyl)oxolane-3-carboxamide?
The InChIKey is GSBWOQDTVLJNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrF3NO2/c1-7-8(2)19-9(3)10(7)11(18)17(5-4-13)6-12(14,15)16/h7-10H,4-6H2,1-3H3.
What are the key properties of N-(2-bromoethyl)-2,4,5-trimethyl-N-(2,2,2-trifluoroethyl)oxolane-3-carboxamide?
N-(2-bromoethyl)-2,4,5-trimethyl-N-(2,2,2-trifluoroethyl)oxolane-3-carboxamide has a molecular weight of 346.19 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-2,4,5-trimethyl-N-(2,2,2-trifluoroethyl)oxolane-3-carboxamide is sourced from PubChem (CID 107492382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).