1-(2,2-difluoroethyl)-3-propan-2-yl-1,4-diazepane-2,5-dione

C10H16F2N2O2 — CID 64883520

IUPAC1-(2,2-difluoroethyl)-3-propan-2-yl-1,4-diazepane-2,5-dione
SMILESCC(C)C1NC(=O)CCN(CC(F)F)C1=O
InChIInChI=1S/C10H16F2N2O2/c1-6(2)9-10(16)14(5-7(11)12)4-3-8(15)13-9/h6-7,9H,3-5H2,1-2H3,(H,13,15)
InChIKeyGMMRXJAJIWQLFM-UHFFFAOYSA-N
MW234.25 g/mol
LogP0.62
Rot. Bonds3

About 1-(2,2-difluoroethyl)-3-propan-2-yl-1,4-diazepane-2,5-dione

1-(2,2-difluoroethyl)-3-propan-2-yl-1,4-diazepane-2,5-dione (PubChem CID 64883520) has the molecular formula C10H16F2N2O2 and a molecular weight of 234.25 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-3-propan-2-yl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-3-propan-2-yl-1,4-diazepane-2,5-dione
PubChem CID64883520
Molecular FormulaC10H16F2N2O2
Molecular Weight234.25 g/mol
Exact Mass234.12
IUPAC Name1-(2,2-difluoroethyl)-3-propan-2-yl-1,4-diazepane-2,5-dione
SMILESCC(C)C1NC(=O)CCN(CC(F)F)C1=O
InChIInChI=1S/C10H16F2N2O2/c1-6(2)9-10(16)14(5-7(11)12)4-3-8(15)13-9/h6-7,9H,3-5H2,1-2H3,(H,13,15)
InChIKeyGMMRXJAJIWQLFM-UHFFFAOYSA-N
XLogP0.62
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 50.62
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-propan-2-yl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-(2,2-difluoroethyl)-3-propan-2-yl-1,4-diazepane-2,5-dione (CID 64883520) is 1-(2,2-difluoroethyl)-3-propan-2-yl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-(2,2-difluoroethyl)-3-propan-2-yl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-(2,2-difluoroethyl)-3-propan-2-yl-1,4-diazepane-2,5-dione is CC(C)C1NC(=O)CCN(CC(F)F)C1=O.
What is the InChIKey of 1-(2,2-difluoroethyl)-3-propan-2-yl-1,4-diazepane-2,5-dione?
The InChIKey is GMMRXJAJIWQLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F2N2O2/c1-6(2)9-10(16)14(5-7(11)12)4-3-8(15)13-9/h6-7,9H,3-5H2,1-2H3,(H,13,15).
What are the key properties of 1-(2,2-difluoroethyl)-3-propan-2-yl-1,4-diazepane-2,5-dione?
1-(2,2-difluoroethyl)-3-propan-2-yl-1,4-diazepane-2,5-dione has a molecular weight of 234.25 g/mol, XLogP of 0.62, 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-propan-2-yl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64883520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).