3-cyclopropyl-1-(2,2-difluoroethyl)-3-methyl-1,4-diazepane-2,5-dione

C11H16F2N2O2 — CID 64882443

IUPAC3-cyclopropyl-1-(2,2-difluoroethyl)-3-methyl-1,4-diazepane-2,5-dione
SMILESCC1(C2CC2)NC(=O)CCN(CC(F)F)C1=O
InChIInChI=1S/C11H16F2N2O2/c1-11(7-2-3-7)10(17)15(6-8(12)13)5-4-9(16)14-11/h7-8H,2-6H2,1H3,(H,14,16)
InChIKeyTZFOTFDKDQHGCJ-UHFFFAOYSA-N
MW246.26 g/mol
LogP0.77
Rot. Bonds3

About 3-cyclopropyl-1-(2,2-difluoroethyl)-3-methyl-1,4-diazepane-2,5-dione

3-cyclopropyl-1-(2,2-difluoroethyl)-3-methyl-1,4-diazepane-2,5-dione (PubChem CID 64882443) has the molecular formula C11H16F2N2O2 and a molecular weight of 246.26 g/mol. Its IUPAC name is 3-cyclopropyl-1-(2,2-difluoroethyl)-3-methyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-cyclopropyl-1-(2,2-difluoroethyl)-3-methyl-1,4-diazepane-2,5-dione
PubChem CID64882443
Molecular FormulaC11H16F2N2O2
Molecular Weight246.26 g/mol
Exact Mass246.12
IUPAC Name3-cyclopropyl-1-(2,2-difluoroethyl)-3-methyl-1,4-diazepane-2,5-dione
SMILESCC1(C2CC2)NC(=O)CCN(CC(F)F)C1=O
InChIInChI=1S/C11H16F2N2O2/c1-11(7-2-3-7)10(17)15(6-8(12)13)5-4-9(16)14-11/h7-8H,2-6H2,1H3,(H,14,16)
InChIKeyTZFOTFDKDQHGCJ-UHFFFAOYSA-N
XLogP0.77
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-(2,2-difluoroethyl)-3-methyl-1,4-diazepane-2,5-dione?
The IUPAC name of 3-cyclopropyl-1-(2,2-difluoroethyl)-3-methyl-1,4-diazepane-2,5-dione (CID 64882443) is 3-cyclopropyl-1-(2,2-difluoroethyl)-3-methyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-cyclopropyl-1-(2,2-difluoroethyl)-3-methyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-cyclopropyl-1-(2,2-difluoroethyl)-3-methyl-1,4-diazepane-2,5-dione is CC1(C2CC2)NC(=O)CCN(CC(F)F)C1=O.
What is the InChIKey of 3-cyclopropyl-1-(2,2-difluoroethyl)-3-methyl-1,4-diazepane-2,5-dione?
The InChIKey is TZFOTFDKDQHGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2N2O2/c1-11(7-2-3-7)10(17)15(6-8(12)13)5-4-9(16)14-11/h7-8H,2-6H2,1H3,(H,14,16).
What are the key properties of 3-cyclopropyl-1-(2,2-difluoroethyl)-3-methyl-1,4-diazepane-2,5-dione?
3-cyclopropyl-1-(2,2-difluoroethyl)-3-methyl-1,4-diazepane-2,5-dione has a molecular weight of 246.26 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-(2,2-difluoroethyl)-3-methyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64882443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).