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

C13H25F3N2O — CID 64869258

IUPAC3-ethyl-7-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane
SMILESCCC1CN(CCCOCC(F)(F)F)C(C)CCN1
InChIInChI=1S/C13H25F3N2O/c1-3-12-9-18(11(2)5-6-17-12)7-4-8-19-10-13(14,15)16/h11-12,17H,3-10H2,1-2H3
InChIKeyNXOAGXSBWUOOFA-UHFFFAOYSA-N
MW282.35 g/mol
LogP2.42
Rot. Bonds6

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

3-ethyl-7-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane (PubChem CID 64869258) has the molecular formula C13H25F3N2O and a molecular weight of 282.35 g/mol. Its IUPAC name is 3-ethyl-7-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane.

Molecular Properties

Compound Name3-ethyl-7-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane
PubChem CID64869258
Molecular FormulaC13H25F3N2O
Molecular Weight282.35 g/mol
Exact Mass282.19
IUPAC Name3-ethyl-7-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane
SMILESCCC1CN(CCCOCC(F)(F)F)C(C)CCN1
InChIInChI=1S/C13H25F3N2O/c1-3-12-9-18(11(2)5-6-17-12)7-4-8-19-10-13(14,15)16/h11-12,17H,3-10H2,1-2H3
InChIKeyNXOAGXSBWUOOFA-UHFFFAOYSA-N
XLogP2.42
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 52.42
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-ethyl-7-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane?
The IUPAC name of 3-ethyl-7-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane (CID 64869258) is 3-ethyl-7-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane.
What is the SMILES notation for 3-ethyl-7-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane?
The canonical SMILES for 3-ethyl-7-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane is CCC1CN(CCCOCC(F)(F)F)C(C)CCN1.
What is the InChIKey of 3-ethyl-7-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane?
The InChIKey is NXOAGXSBWUOOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F3N2O/c1-3-12-9-18(11(2)5-6-17-12)7-4-8-19-10-13(14,15)16/h11-12,17H,3-10H2,1-2H3.
What are the key properties of 3-ethyl-7-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane?
3-ethyl-7-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane has a molecular weight of 282.35 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-7-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane is sourced from PubChem (CID 64869258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).