3-tert-butyl-7-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane

C15H29F3N2O — CID 64869235

IUPAC3-tert-butyl-7-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane
SMILESCC1CCNC(C(C)(C)C)CN1CCCOCC(F)(F)F
InChIInChI=1S/C15H29F3N2O/c1-12-6-7-19-13(14(2,3)4)10-20(12)8-5-9-21-11-15(16,17)18/h12-13,19H,5-11H2,1-4H3
InChIKeySGVNHSQQMFWXHZ-UHFFFAOYSA-N
MW310.40 g/mol
LogP3.05
Rot. Bonds5

About 3-tert-butyl-7-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane

3-tert-butyl-7-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane (PubChem CID 64869235) has the molecular formula C15H29F3N2O and a molecular weight of 310.40 g/mol. Its IUPAC name is 3-tert-butyl-7-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane.

Molecular Properties

Compound Name3-tert-butyl-7-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane
PubChem CID64869235
Molecular FormulaC15H29F3N2O
Molecular Weight310.40 g/mol
Exact Mass310.22
IUPAC Name3-tert-butyl-7-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane
SMILESCC1CCNC(C(C)(C)C)CN1CCCOCC(F)(F)F
InChIInChI=1S/C15H29F3N2O/c1-12-6-7-19-13(14(2,3)4)10-20(12)8-5-9-21-11-15(16,17)18/h12-13,19H,5-11H2,1-4H3
InChIKeySGVNHSQQMFWXHZ-UHFFFAOYSA-N
XLogP3.05
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.05
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-7-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane?
The IUPAC name of 3-tert-butyl-7-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane (CID 64869235) is 3-tert-butyl-7-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane.
What is the SMILES notation for 3-tert-butyl-7-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane?
The canonical SMILES for 3-tert-butyl-7-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane is CC1CCNC(C(C)(C)C)CN1CCCOCC(F)(F)F.
What is the InChIKey of 3-tert-butyl-7-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane?
The InChIKey is SGVNHSQQMFWXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29F3N2O/c1-12-6-7-19-13(14(2,3)4)10-20(12)8-5-9-21-11-15(16,17)18/h12-13,19H,5-11H2,1-4H3.
What are the key properties of 3-tert-butyl-7-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane?
3-tert-butyl-7-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane has a molecular weight of 310.40 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-7-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane is sourced from PubChem (CID 64869235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).