3-tert-butyl-7-methyl-1-(4,4,4-trifluorobutyl)-1,4-diazepane-2,5-dione

C14H23F3N2O2 — CID 115519550

IUPAC3-tert-butyl-7-methyl-1-(4,4,4-trifluorobutyl)-1,4-diazepane-2,5-dione
SMILESCC1CC(=O)NC(C(C)(C)C)C(=O)N1CCCC(F)(F)F
InChIInChI=1S/C14H23F3N2O2/c1-9-8-10(20)18-11(13(2,3)4)12(21)19(9)7-5-6-14(15,16)17/h9,11H,5-8H2,1-4H3,(H,18,20)
InChIKeyPRDDDFRTZRBOJZ-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.48
Rot. Bonds3

About 3-tert-butyl-7-methyl-1-(4,4,4-trifluorobutyl)-1,4-diazepane-2,5-dione

3-tert-butyl-7-methyl-1-(4,4,4-trifluorobutyl)-1,4-diazepane-2,5-dione (PubChem CID 115519550) has the molecular formula C14H23F3N2O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is 3-tert-butyl-7-methyl-1-(4,4,4-trifluorobutyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-tert-butyl-7-methyl-1-(4,4,4-trifluorobutyl)-1,4-diazepane-2,5-dione
PubChem CID115519550
Molecular FormulaC14H23F3N2O2
Molecular Weight308.34 g/mol
Exact Mass308.17
IUPAC Name3-tert-butyl-7-methyl-1-(4,4,4-trifluorobutyl)-1,4-diazepane-2,5-dione
SMILESCC1CC(=O)NC(C(C)(C)C)C(=O)N1CCCC(F)(F)F
InChIInChI=1S/C14H23F3N2O2/c1-9-8-10(20)18-11(13(2,3)4)12(21)19(9)7-5-6-14(15,16)17/h9,11H,5-8H2,1-4H3,(H,18,20)
InChIKeyPRDDDFRTZRBOJZ-UHFFFAOYSA-N
XLogP2.48
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-7-methyl-1-(4,4,4-trifluorobutyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 3-tert-butyl-7-methyl-1-(4,4,4-trifluorobutyl)-1,4-diazepane-2,5-dione (CID 115519550) is 3-tert-butyl-7-methyl-1-(4,4,4-trifluorobutyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-tert-butyl-7-methyl-1-(4,4,4-trifluorobutyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-tert-butyl-7-methyl-1-(4,4,4-trifluorobutyl)-1,4-diazepane-2,5-dione is CC1CC(=O)NC(C(C)(C)C)C(=O)N1CCCC(F)(F)F.
What is the InChIKey of 3-tert-butyl-7-methyl-1-(4,4,4-trifluorobutyl)-1,4-diazepane-2,5-dione?
The InChIKey is PRDDDFRTZRBOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3N2O2/c1-9-8-10(20)18-11(13(2,3)4)12(21)19(9)7-5-6-14(15,16)17/h9,11H,5-8H2,1-4H3,(H,18,20).
What are the key properties of 3-tert-butyl-7-methyl-1-(4,4,4-trifluorobutyl)-1,4-diazepane-2,5-dione?
3-tert-butyl-7-methyl-1-(4,4,4-trifluorobutyl)-1,4-diazepane-2,5-dione has a molecular weight of 308.34 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-7-methyl-1-(4,4,4-trifluorobutyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 115519550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).