3-propyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane-2,5-dione

C10H15F3N2O2 — CID 64881850

IUPAC3-propyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane-2,5-dione
SMILESCCCC1NC(=O)CCN(CC(F)(F)F)C1=O
InChIInChI=1S/C10H15F3N2O2/c1-2-3-7-9(17)15(6-10(11,12)13)5-4-8(16)14-7/h7H,2-6H2,1H3,(H,14,16)
InChIKeyVZNJFTFMWPLLGU-UHFFFAOYSA-N
MW252.24 g/mol
LogP1.07
Rot. Bonds3

About 3-propyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane-2,5-dione

3-propyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane-2,5-dione (PubChem CID 64881850) has the molecular formula C10H15F3N2O2 and a molecular weight of 252.24 g/mol. Its IUPAC name is 3-propyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-propyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane-2,5-dione
PubChem CID64881850
Molecular FormulaC10H15F3N2O2
Molecular Weight252.24 g/mol
Exact Mass252.11
IUPAC Name3-propyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane-2,5-dione
SMILESCCCC1NC(=O)CCN(CC(F)(F)F)C1=O
InChIInChI=1S/C10H15F3N2O2/c1-2-3-7-9(17)15(6-10(11,12)13)5-4-8(16)14-7/h7H,2-6H2,1H3,(H,14,16)
InChIKeyVZNJFTFMWPLLGU-UHFFFAOYSA-N
XLogP1.07
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(4-methylcyclohexyl)ethyl]-3-propyl-1,4-diazepane-2,5-dione
CID 64972287
1-[(3-bromo-5-fluorophenyl)methyl]-3-propyl-1,4-diazepane-2,5-dione
CID 79697961
1-(3-methoxy-2-methylpropyl)-3-propyl-1,4-diazepane-2,5-dione
CID 64968632
1-(2-methyl-3-methylsulfanylpropyl)-3-propyl-1,4-diazepane-2,5-dione
CID 64972018
1-[(2-ethylphenyl)methyl]-3-propyl-1,4-diazepane-2,5-dione
CID 64973008
1-(1-methoxypropan-2-yl)-3-propyl-1,4-diazepane-2,5-dione
CID 64956632
3-propyl-1-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-2,5-dione
CID 64965898
1-(2-ethylcyclohexyl)-3-propyl-1,4-diazepane-2,5-dione
CID 64964362
1-[2-(3-fluorophenyl)ethyl]-3-propyl-1,4-diazepane-2,5-dione
CID 64961025
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-propyl-1,4-diazepane-2,5-dione
CID 79238567
1-(2,2,2-trifluoroethyl)-1,3-diazinane-2,4-dione
CID 77019819
1-(1-azabicyclo[2.2.2]octan-3-yl)-3-propyl-1,4-diazepane-2,5-dione
CID 64958116

Frequently Asked Questions

What is the IUPAC name of 3-propyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 3-propyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane-2,5-dione (CID 64881850) is 3-propyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-propyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-propyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane-2,5-dione is CCCC1NC(=O)CCN(CC(F)(F)F)C1=O.
What is the InChIKey of 3-propyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane-2,5-dione?
The InChIKey is VZNJFTFMWPLLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2O2/c1-2-3-7-9(17)15(6-10(11,12)13)5-4-8(16)14-7/h7H,2-6H2,1H3,(H,14,16).
What are the key properties of 3-propyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane-2,5-dione?
3-propyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane-2,5-dione has a molecular weight of 252.24 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64881850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).