3-tert-butyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane

C14H27F3N2O — CID 64871498

IUPAC3-tert-butyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane
SMILESCC(C)(C)C1CN(CCCOCC(F)(F)F)CCCN1
InChIInChI=1S/C14H27F3N2O/c1-13(2,3)12-10-19(7-4-6-18-12)8-5-9-20-11-14(15,16)17/h12,18H,4-11H2,1-3H3
InChIKeyWQWJJVUIFDHPHN-UHFFFAOYSA-N
MW296.38 g/mol
LogP2.67
Rot. Bonds5

About 3-tert-butyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane

3-tert-butyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane (PubChem CID 64871498) has the molecular formula C14H27F3N2O and a molecular weight of 296.38 g/mol. Its IUPAC name is 3-tert-butyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane.

Molecular Properties

Compound Name3-tert-butyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane
PubChem CID64871498
Molecular FormulaC14H27F3N2O
Molecular Weight296.38 g/mol
Exact Mass296.21
IUPAC Name3-tert-butyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane
SMILESCC(C)(C)C1CN(CCCOCC(F)(F)F)CCCN1
InChIInChI=1S/C14H27F3N2O/c1-13(2,3)12-10-19(7-4-6-18-12)8-5-9-20-11-14(15,16)17/h12,18H,4-11H2,1-3H3
InChIKeyWQWJJVUIFDHPHN-UHFFFAOYSA-N
XLogP2.67
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.38
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane?
The IUPAC name of 3-tert-butyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane (CID 64871498) is 3-tert-butyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane.
What is the SMILES notation for 3-tert-butyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane?
The canonical SMILES for 3-tert-butyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane is CC(C)(C)C1CN(CCCOCC(F)(F)F)CCCN1.
What is the InChIKey of 3-tert-butyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane?
The InChIKey is WQWJJVUIFDHPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27F3N2O/c1-13(2,3)12-10-19(7-4-6-18-12)8-5-9-20-11-14(15,16)17/h12,18H,4-11H2,1-3H3.
What are the key properties of 3-tert-butyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane?
3-tert-butyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane has a molecular weight of 296.38 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane is sourced from PubChem (CID 64871498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).