1-[2-(2,2-difluoroethoxy)ethyl]-3,3-dimethyl-1,4-diazepane-2,5-dione

C11H18F2N2O3 — CID 114127261

IUPAC1-[2-(2,2-difluoroethoxy)ethyl]-3,3-dimethyl-1,4-diazepane-2,5-dione
SMILESCC1(C)NC(=O)CCN(CCOCC(F)F)C1=O
InChIInChI=1S/C11H18F2N2O3/c1-11(2)10(17)15(4-3-9(16)14-11)5-6-18-7-8(12)13/h8H,3-7H2,1-2H3,(H,14,16)
InChIKeyKQRWLJDAUVDVFO-UHFFFAOYSA-N
MW264.27 g/mol
LogP0.40
Rot. Bonds5

About 1-[2-(2,2-difluoroethoxy)ethyl]-3,3-dimethyl-1,4-diazepane-2,5-dione

1-[2-(2,2-difluoroethoxy)ethyl]-3,3-dimethyl-1,4-diazepane-2,5-dione (PubChem CID 114127261) has the molecular formula C11H18F2N2O3 and a molecular weight of 264.27 g/mol. Its IUPAC name is 1-[2-(2,2-difluoroethoxy)ethyl]-3,3-dimethyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-[2-(2,2-difluoroethoxy)ethyl]-3,3-dimethyl-1,4-diazepane-2,5-dione
PubChem CID114127261
Molecular FormulaC11H18F2N2O3
Molecular Weight264.27 g/mol
Exact Mass264.13
IUPAC Name1-[2-(2,2-difluoroethoxy)ethyl]-3,3-dimethyl-1,4-diazepane-2,5-dione
SMILESCC1(C)NC(=O)CCN(CCOCC(F)F)C1=O
InChIInChI=1S/C11H18F2N2O3/c1-11(2)10(17)15(4-3-9(16)14-11)5-6-18-7-8(12)13/h8H,3-7H2,1-2H3,(H,14,16)
InChIKeyKQRWLJDAUVDVFO-UHFFFAOYSA-N
XLogP0.40
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,2-difluoroethoxy)ethyl]-3,3-dimethyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-[2-(2,2-difluoroethoxy)ethyl]-3,3-dimethyl-1,4-diazepane-2,5-dione (CID 114127261) is 1-[2-(2,2-difluoroethoxy)ethyl]-3,3-dimethyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-[2-(2,2-difluoroethoxy)ethyl]-3,3-dimethyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-[2-(2,2-difluoroethoxy)ethyl]-3,3-dimethyl-1,4-diazepane-2,5-dione is CC1(C)NC(=O)CCN(CCOCC(F)F)C1=O.
What is the InChIKey of 1-[2-(2,2-difluoroethoxy)ethyl]-3,3-dimethyl-1,4-diazepane-2,5-dione?
The InChIKey is KQRWLJDAUVDVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2N2O3/c1-11(2)10(17)15(4-3-9(16)14-11)5-6-18-7-8(12)13/h8H,3-7H2,1-2H3,(H,14,16).
What are the key properties of 1-[2-(2,2-difluoroethoxy)ethyl]-3,3-dimethyl-1,4-diazepane-2,5-dione?
1-[2-(2,2-difluoroethoxy)ethyl]-3,3-dimethyl-1,4-diazepane-2,5-dione has a molecular weight of 264.27 g/mol, XLogP of 0.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2-difluoroethoxy)ethyl]-3,3-dimethyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 114127261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).