1-(2,2-difluoroethyl)-3-ethyl-3,7-dimethyl-1,4-diazepane-2,5-dione

C11H18F2N2O2 — CID 64882105

IUPAC1-(2,2-difluoroethyl)-3-ethyl-3,7-dimethyl-1,4-diazepane-2,5-dione
SMILESCCC1(C)NC(=O)CC(C)N(CC(F)F)C1=O
InChIInChI=1S/C11H18F2N2O2/c1-4-11(3)10(17)15(6-8(12)13)7(2)5-9(16)14-11/h7-8H,4-6H2,1-3H3,(H,14,16)
InChIKeySQUDCPAWCFYBEW-UHFFFAOYSA-N
MW248.27 g/mol
LogP1.16
Rot. Bonds3

About 1-(2,2-difluoroethyl)-3-ethyl-3,7-dimethyl-1,4-diazepane-2,5-dione

1-(2,2-difluoroethyl)-3-ethyl-3,7-dimethyl-1,4-diazepane-2,5-dione (PubChem CID 64882105) has the molecular formula C11H18F2N2O2 and a molecular weight of 248.27 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-3-ethyl-3,7-dimethyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-3-ethyl-3,7-dimethyl-1,4-diazepane-2,5-dione
PubChem CID64882105
Molecular FormulaC11H18F2N2O2
Molecular Weight248.27 g/mol
Exact Mass248.13
IUPAC Name1-(2,2-difluoroethyl)-3-ethyl-3,7-dimethyl-1,4-diazepane-2,5-dione
SMILESCCC1(C)NC(=O)CC(C)N(CC(F)F)C1=O
InChIInChI=1S/C11H18F2N2O2/c1-4-11(3)10(17)15(6-8(12)13)7(2)5-9(16)14-11/h7-8H,4-6H2,1-3H3,(H,14,16)
InChIKeySQUDCPAWCFYBEW-UHFFFAOYSA-N
XLogP1.16
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-3-ethyl-3,7-dimethyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-(2,2-difluoroethyl)-3-ethyl-3,7-dimethyl-1,4-diazepane-2,5-dione (CID 64882105) is 1-(2,2-difluoroethyl)-3-ethyl-3,7-dimethyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-(2,2-difluoroethyl)-3-ethyl-3,7-dimethyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-(2,2-difluoroethyl)-3-ethyl-3,7-dimethyl-1,4-diazepane-2,5-dione is CCC1(C)NC(=O)CC(C)N(CC(F)F)C1=O.
What is the InChIKey of 1-(2,2-difluoroethyl)-3-ethyl-3,7-dimethyl-1,4-diazepane-2,5-dione?
The InChIKey is SQUDCPAWCFYBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2N2O2/c1-4-11(3)10(17)15(6-8(12)13)7(2)5-9(16)14-11/h7-8H,4-6H2,1-3H3,(H,14,16).
What are the key properties of 1-(2,2-difluoroethyl)-3-ethyl-3,7-dimethyl-1,4-diazepane-2,5-dione?
1-(2,2-difluoroethyl)-3-ethyl-3,7-dimethyl-1,4-diazepane-2,5-dione has a molecular weight of 248.27 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-3-ethyl-3,7-dimethyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64882105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).