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

C12H17F3N2O2 — CID 64882253

IUPAC3-cyclopropyl-3-methyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione
SMILESCC1(C2CC2)NC(=O)CCN(CCC(F)(F)F)C1=O
InChIInChI=1S/C12H17F3N2O2/c1-11(8-2-3-8)10(19)17(6-4-9(18)16-11)7-5-12(13,14)15/h8H,2-7H2,1H3,(H,16,18)
InChIKeySKLSEALNCYKZBW-UHFFFAOYSA-N
MW278.27 g/mol
LogP1.46
Rot. Bonds3

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

3-cyclopropyl-3-methyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione (PubChem CID 64882253) has the molecular formula C12H17F3N2O2 and a molecular weight of 278.27 g/mol. Its IUPAC name is 3-cyclopropyl-3-methyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-cyclopropyl-3-methyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione
PubChem CID64882253
Molecular FormulaC12H17F3N2O2
Molecular Weight278.27 g/mol
Exact Mass278.12
IUPAC Name3-cyclopropyl-3-methyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione
SMILESCC1(C2CC2)NC(=O)CCN(CCC(F)(F)F)C1=O
InChIInChI=1S/C12H17F3N2O2/c1-11(8-2-3-8)10(19)17(6-4-9(18)16-11)7-5-12(13,14)15/h8H,2-7H2,1H3,(H,16,18)
InChIKeySKLSEALNCYKZBW-UHFFFAOYSA-N
XLogP1.46
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-methyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 3-cyclopropyl-3-methyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione (CID 64882253) is 3-cyclopropyl-3-methyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-cyclopropyl-3-methyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-cyclopropyl-3-methyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione is CC1(C2CC2)NC(=O)CCN(CCC(F)(F)F)C1=O.
What is the InChIKey of 3-cyclopropyl-3-methyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione?
The InChIKey is SKLSEALNCYKZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O2/c1-11(8-2-3-8)10(19)17(6-4-9(18)16-11)7-5-12(13,14)15/h8H,2-7H2,1H3,(H,16,18).
What are the key properties of 3-cyclopropyl-3-methyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione?
3-cyclopropyl-3-methyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione has a molecular weight of 278.27 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-methyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64882253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).