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

C12H24F3N3O — CID 61491153

IUPAC2-[4-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepan-1-yl]ethanamine
SMILESNCCN1CCCN(CCCOCC(F)(F)F)CC1
InChIInChI=1S/C12H24F3N3O/c13-12(14,15)11-19-10-2-6-17-4-1-5-18(7-3-16)9-8-17/h1-11,16H2
InChIKeyJJGKZFCEDKCXPW-UHFFFAOYSA-N
MW283.34 g/mol
LogP0.92
Rot. Bonds7

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

2-[4-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepan-1-yl]ethanamine (PubChem CID 61491153) has the molecular formula C12H24F3N3O and a molecular weight of 283.34 g/mol. Its IUPAC name is 2-[4-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepan-1-yl]ethanamine.

Molecular Properties

Compound Name2-[4-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepan-1-yl]ethanamine
PubChem CID61491153
Molecular FormulaC12H24F3N3O
Molecular Weight283.34 g/mol
Exact Mass283.19
IUPAC Name2-[4-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepan-1-yl]ethanamine
SMILESNCCN1CCCN(CCCOCC(F)(F)F)CC1
InChIInChI=1S/C12H24F3N3O/c13-12(14,15)11-19-10-2-6-17-4-1-5-18(7-3-16)9-8-17/h1-11,16H2
InChIKeyJJGKZFCEDKCXPW-UHFFFAOYSA-N
XLogP0.92
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.34
LogP ≤ 50.92
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 2-[4-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepan-1-yl]ethanamine?
The IUPAC name of 2-[4-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepan-1-yl]ethanamine (CID 61491153) is 2-[4-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepan-1-yl]ethanamine.
What is the SMILES notation for 2-[4-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepan-1-yl]ethanamine?
The canonical SMILES for 2-[4-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepan-1-yl]ethanamine is NCCN1CCCN(CCCOCC(F)(F)F)CC1.
What is the InChIKey of 2-[4-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepan-1-yl]ethanamine?
The InChIKey is JJGKZFCEDKCXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24F3N3O/c13-12(14,15)11-19-10-2-6-17-4-1-5-18(7-3-16)9-8-17/h1-11,16H2.
What are the key properties of 2-[4-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepan-1-yl]ethanamine?
2-[4-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepan-1-yl]ethanamine has a molecular weight of 283.34 g/mol, XLogP of 0.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepan-1-yl]ethanamine is sourced from PubChem (CID 61491153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).