3-[4-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepan-1-yl]propan-1-amine

C13H26F3N3O — CID 61491114

IUPAC3-[4-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepan-1-yl]propan-1-amine
SMILESNCCCN1CCCN(CCCOCC(F)(F)F)CC1
InChIInChI=1S/C13H26F3N3O/c14-13(15,16)12-20-11-3-8-19-7-2-6-18(9-10-19)5-1-4-17/h1-12,17H2
InChIKeyZIQYAQUQCFGSIU-UHFFFAOYSA-N
MW297.37 g/mol
LogP1.31
Rot. Bonds8

About 3-[4-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepan-1-yl]propan-1-amine

3-[4-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepan-1-yl]propan-1-amine (PubChem CID 61491114) has the molecular formula C13H26F3N3O and a molecular weight of 297.37 g/mol. Its IUPAC name is 3-[4-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepan-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[4-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepan-1-yl]propan-1-amine
PubChem CID61491114
Molecular FormulaC13H26F3N3O
Molecular Weight297.37 g/mol
Exact Mass297.20
IUPAC Name3-[4-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepan-1-yl]propan-1-amine
SMILESNCCCN1CCCN(CCCOCC(F)(F)F)CC1
InChIInChI=1S/C13H26F3N3O/c14-13(15,16)12-20-11-3-8-19-7-2-6-18(9-10-19)5-1-4-17/h1-12,17H2
InChIKeyZIQYAQUQCFGSIU-UHFFFAOYSA-N
XLogP1.31
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.37
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[4-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepan-1-yl]propan-1-amine?
The IUPAC name of 3-[4-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepan-1-yl]propan-1-amine (CID 61491114) is 3-[4-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepan-1-yl]propan-1-amine.
What is the SMILES notation for 3-[4-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepan-1-yl]propan-1-amine?
The canonical SMILES for 3-[4-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepan-1-yl]propan-1-amine is NCCCN1CCCN(CCCOCC(F)(F)F)CC1.
What is the InChIKey of 3-[4-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepan-1-yl]propan-1-amine?
The InChIKey is ZIQYAQUQCFGSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26F3N3O/c14-13(15,16)12-20-11-3-8-19-7-2-6-18(9-10-19)5-1-4-17/h1-12,17H2.
What are the key properties of 3-[4-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepan-1-yl]propan-1-amine?
3-[4-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepan-1-yl]propan-1-amine has a molecular weight of 297.37 g/mol, XLogP of 1.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepan-1-yl]propan-1-amine is sourced from PubChem (CID 61491114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).