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

C12H19F3N2O2 — CID 64884709

IUPAC7-methyl-3-propan-2-yl-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione
SMILESCC(C)C1NC(=O)CC(C)N(CCC(F)(F)F)C1=O
InChIInChI=1S/C12H19F3N2O2/c1-7(2)10-11(19)17(5-4-12(13,14)15)8(3)6-9(18)16-10/h7-8,10H,4-6H2,1-3H3,(H,16,18)
InChIKeyIHQIEYLMWMXHIB-UHFFFAOYSA-N
MW280.29 g/mol
LogP1.70
Rot. Bonds3

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

7-methyl-3-propan-2-yl-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione (PubChem CID 64884709) has the molecular formula C12H19F3N2O2 and a molecular weight of 280.29 g/mol. Its IUPAC name is 7-methyl-3-propan-2-yl-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name7-methyl-3-propan-2-yl-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione
PubChem CID64884709
Molecular FormulaC12H19F3N2O2
Molecular Weight280.29 g/mol
Exact Mass280.14
IUPAC Name7-methyl-3-propan-2-yl-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione
SMILESCC(C)C1NC(=O)CC(C)N(CCC(F)(F)F)C1=O
InChIInChI=1S/C12H19F3N2O2/c1-7(2)10-11(19)17(5-4-12(13,14)15)8(3)6-9(18)16-10/h7-8,10H,4-6H2,1-3H3,(H,16,18)
InChIKeyIHQIEYLMWMXHIB-UHFFFAOYSA-N
XLogP1.70
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-propan-2-yl-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 7-methyl-3-propan-2-yl-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione (CID 64884709) is 7-methyl-3-propan-2-yl-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 7-methyl-3-propan-2-yl-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 7-methyl-3-propan-2-yl-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione is CC(C)C1NC(=O)CC(C)N(CCC(F)(F)F)C1=O.
What is the InChIKey of 7-methyl-3-propan-2-yl-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione?
The InChIKey is IHQIEYLMWMXHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O2/c1-7(2)10-11(19)17(5-4-12(13,14)15)8(3)6-9(18)16-10/h7-8,10H,4-6H2,1-3H3,(H,16,18).
What are the key properties of 7-methyl-3-propan-2-yl-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione?
7-methyl-3-propan-2-yl-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione has a molecular weight of 280.29 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-propan-2-yl-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64884709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).