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

C12H23F3N2O — CID 64871868

IUPAC3-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane
SMILESCCCC1CN(CCOCC(F)(F)F)CCCN1
InChIInChI=1S/C12H23F3N2O/c1-2-4-11-9-17(6-3-5-16-11)7-8-18-10-12(13,14)15/h11,16H,2-10H2,1H3
InChIKeyLHFPLQAJOLBNOH-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.03
Rot. Bonds6

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

3-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane (PubChem CID 64871868) has the molecular formula C12H23F3N2O and a molecular weight of 268.32 g/mol. Its IUPAC name is 3-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane.

Molecular Properties

Compound Name3-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane
PubChem CID64871868
Molecular FormulaC12H23F3N2O
Molecular Weight268.32 g/mol
Exact Mass268.18
IUPAC Name3-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane
SMILESCCCC1CN(CCOCC(F)(F)F)CCCN1
InChIInChI=1S/C12H23F3N2O/c1-2-4-11-9-17(6-3-5-16-11)7-8-18-10-12(13,14)15/h11,16H,2-10H2,1H3
InChIKeyLHFPLQAJOLBNOH-UHFFFAOYSA-N
XLogP2.03
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.03
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-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane?
The IUPAC name of 3-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane (CID 64871868) is 3-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane.
What is the SMILES notation for 3-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane?
The canonical SMILES for 3-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane is CCCC1CN(CCOCC(F)(F)F)CCCN1.
What is the InChIKey of 3-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane?
The InChIKey is LHFPLQAJOLBNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N2O/c1-2-4-11-9-17(6-3-5-16-11)7-8-18-10-12(13,14)15/h11,16H,2-10H2,1H3.
What are the key properties of 3-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane?
3-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane has a molecular weight of 268.32 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane is sourced from PubChem (CID 64871868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).