3-butan-2-yl-7-methyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione

C13H21F3N2O2 — CID 64883336

IUPAC3-butan-2-yl-7-methyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione
SMILESCCC(C)C1NC(=O)CC(C)N(CCC(F)(F)F)C1=O
InChIInChI=1S/C13H21F3N2O2/c1-4-8(2)11-12(20)18(6-5-13(14,15)16)9(3)7-10(19)17-11/h8-9,11H,4-7H2,1-3H3,(H,17,19)
InChIKeyJUXRNHYOQJIKRG-UHFFFAOYSA-N
MW294.32 g/mol
LogP2.09
Rot. Bonds4

About 3-butan-2-yl-7-methyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione

3-butan-2-yl-7-methyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione (PubChem CID 64883336) has the molecular formula C13H21F3N2O2 and a molecular weight of 294.32 g/mol. Its IUPAC name is 3-butan-2-yl-7-methyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-butan-2-yl-7-methyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione
PubChem CID64883336
Molecular FormulaC13H21F3N2O2
Molecular Weight294.32 g/mol
Exact Mass294.16
IUPAC Name3-butan-2-yl-7-methyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione
SMILESCCC(C)C1NC(=O)CC(C)N(CCC(F)(F)F)C1=O
InChIInChI=1S/C13H21F3N2O2/c1-4-8(2)11-12(20)18(6-5-13(14,15)16)9(3)7-10(19)17-11/h8-9,11H,4-7H2,1-3H3,(H,17,19)
InChIKeyJUXRNHYOQJIKRG-UHFFFAOYSA-N
XLogP2.09
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-butan-2-yl-7-methyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione with MolForge

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Related Compounds

3-butan-2-yl-7-methyl-1-(3-methylsulfonylpropyl)-1,4-diazepane-2,5-dione
CID 64883334
3-butan-2-yl-7-methyl-1-(2-propoxyethyl)-1,4-diazepane-2,5-dione
CID 106459146
3-butan-2-yl-7-methyl-1-propan-2-yl-1,4-diazepane-2,5-dione
CID 64881975
6-butan-2-yl-3-propan-2-yl-1-(3,3,3-trifluoropropyl)piperazine-2,5-dione
CID 64872817
5-butan-2-yl-2-methyl-3-(4,4,4-trifluorobutyl)imidazolidin-4-one
CID 83259869
3-butan-2-yl-7-methyl-1-(1,3-thiazol-5-ylmethyl)-1,4-diazepane-2,5-dione
CID 115979744
3-tert-butyl-7-methyl-1-(4,4,4-trifluorobutyl)-1,4-diazepane-2,5-dione
CID 115519550
3-butan-2-yl-1-methylpiperazine-2,5-dione
CID 64880533
5-butan-2-yl-2-ethyl-3-(4,4,4-trifluorobutyl)imidazolidin-4-one
CID 83260297
3-butan-2-yl-6-methyl-1-(2,2,3,3-tetrafluoropropyl)piperazine-2,5-dione
CID 106290775
3-butan-2-yl-7-methyl-1-(oxolan-3-yl)-1,4-diazepane-2,5-dione
CID 64882943
3-butan-2-yl-1-(2-fluoroethyl)piperazine-2,5-dione
CID 80697451

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-7-methyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 3-butan-2-yl-7-methyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione (CID 64883336) is 3-butan-2-yl-7-methyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-butan-2-yl-7-methyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-butan-2-yl-7-methyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione is CCC(C)C1NC(=O)CC(C)N(CCC(F)(F)F)C1=O.
What is the InChIKey of 3-butan-2-yl-7-methyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione?
The InChIKey is JUXRNHYOQJIKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O2/c1-4-8(2)11-12(20)18(6-5-13(14,15)16)9(3)7-10(19)17-11/h8-9,11H,4-7H2,1-3H3,(H,17,19).
What are the key properties of 3-butan-2-yl-7-methyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione?
3-butan-2-yl-7-methyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione has a molecular weight of 294.32 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-7-methyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64883336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).