3-tert-butyl-1-(5,5,5-trifluoropentyl)-1,4-diazepane-2,5-dione

C14H23F3N2O2 — CID 115522542

IUPAC3-tert-butyl-1-(5,5,5-trifluoropentyl)-1,4-diazepane-2,5-dione
SMILESCC(C)(C)C1NC(=O)CCN(CCCCC(F)(F)F)C1=O
InChIInChI=1S/C14H23F3N2O2/c1-13(2,3)11-12(21)19(9-6-10(20)18-11)8-5-4-7-14(15,16)17/h11H,4-9H2,1-3H3,(H,18,20)
InChIKeyGFRMXJDSEIDPGJ-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.48
Rot. Bonds4

About 3-tert-butyl-1-(5,5,5-trifluoropentyl)-1,4-diazepane-2,5-dione

3-tert-butyl-1-(5,5,5-trifluoropentyl)-1,4-diazepane-2,5-dione (PubChem CID 115522542) has the molecular formula C14H23F3N2O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is 3-tert-butyl-1-(5,5,5-trifluoropentyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-tert-butyl-1-(5,5,5-trifluoropentyl)-1,4-diazepane-2,5-dione
PubChem CID115522542
Molecular FormulaC14H23F3N2O2
Molecular Weight308.34 g/mol
Exact Mass308.17
IUPAC Name3-tert-butyl-1-(5,5,5-trifluoropentyl)-1,4-diazepane-2,5-dione
SMILESCC(C)(C)C1NC(=O)CCN(CCCCC(F)(F)F)C1=O
InChIInChI=1S/C14H23F3N2O2/c1-13(2,3)11-12(21)19(9-6-10(20)18-11)8-5-4-7-14(15,16)17/h11H,4-9H2,1-3H3,(H,18,20)
InChIKeyGFRMXJDSEIDPGJ-UHFFFAOYSA-N
XLogP2.48
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-tert-butyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione
CID 64883620
3-tert-butyl-1-(4-methoxybutyl)-1,4-diazepane-2,5-dione
CID 64967515
3-tert-butyl-1-pent-4-ynyl-1,4-diazepane-2,5-dione
CID 114160159
3-tert-butyl-1-(2,2-dimethylbutyl)-1,4-diazepane-2,5-dione
CID 103465431
3-tert-butyl-1-methyl-1,4-diazepane-2,5-dione
CID 64882259
3-tert-butyl-7-methyl-1-(4,4,4-trifluorobutyl)-1,4-diazepane-2,5-dione
CID 115519550
3-tert-butyl-1-nonylpiperazine-2,5-dione
CID 64880756
3-tert-butyl-1-[(1,1-dioxothiolan-3-yl)methyl]-1,4-diazepane-2,5-dione
CID 64968984
3-bromo-1-(4,4,4-trifluorobutyl)pyrrolidin-2-one
CID 115522365
3-tert-butyl-1-(1,2-oxazol-5-ylmethyl)-1,4-diazepane-2,5-dione
CID 106422227
2-(5,5,5-trifluoropentyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
CID 115522556
1-(3,3-dimethylbutyl)-3-methyl-1,4-diazepane-2,5-dione
CID 64883352

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(5,5,5-trifluoropentyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 3-tert-butyl-1-(5,5,5-trifluoropentyl)-1,4-diazepane-2,5-dione (CID 115522542) is 3-tert-butyl-1-(5,5,5-trifluoropentyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-tert-butyl-1-(5,5,5-trifluoropentyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-tert-butyl-1-(5,5,5-trifluoropentyl)-1,4-diazepane-2,5-dione is CC(C)(C)C1NC(=O)CCN(CCCCC(F)(F)F)C1=O.
What is the InChIKey of 3-tert-butyl-1-(5,5,5-trifluoropentyl)-1,4-diazepane-2,5-dione?
The InChIKey is GFRMXJDSEIDPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3N2O2/c1-13(2,3)11-12(21)19(9-6-10(20)18-11)8-5-4-7-14(15,16)17/h11H,4-9H2,1-3H3,(H,18,20).
What are the key properties of 3-tert-butyl-1-(5,5,5-trifluoropentyl)-1,4-diazepane-2,5-dione?
3-tert-butyl-1-(5,5,5-trifluoropentyl)-1,4-diazepane-2,5-dione has a molecular weight of 308.34 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(5,5,5-trifluoropentyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 115522542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).