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

C14H28F3N3O — CID 61491186

IUPAC4-[4-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepan-1-yl]butan-1-amine
SMILESNCCCCN1CCCN(CCCOCC(F)(F)F)CC1
InChIInChI=1S/C14H28F3N3O/c15-14(16,17)13-21-12-4-9-20-8-3-7-19(10-11-20)6-2-1-5-18/h1-13,18H2
InChIKeyAASYXRHGWMZUKS-UHFFFAOYSA-N
MW311.39 g/mol
LogP1.70
Rot. Bonds9

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

4-[4-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepan-1-yl]butan-1-amine (PubChem CID 61491186) has the molecular formula C14H28F3N3O and a molecular weight of 311.39 g/mol. Its IUPAC name is 4-[4-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepan-1-yl]butan-1-amine.

Molecular Properties

Compound Name4-[4-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepan-1-yl]butan-1-amine
PubChem CID61491186
Molecular FormulaC14H28F3N3O
Molecular Weight311.39 g/mol
Exact Mass311.22
IUPAC Name4-[4-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepan-1-yl]butan-1-amine
SMILESNCCCCN1CCCN(CCCOCC(F)(F)F)CC1
InChIInChI=1S/C14H28F3N3O/c15-14(16,17)13-21-12-4-9-20-8-3-7-19(10-11-20)6-2-1-5-18/h1-13,18H2
InChIKeyAASYXRHGWMZUKS-UHFFFAOYSA-N
XLogP1.70
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 51.70
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 4-[4-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepan-1-yl]butan-1-amine?
The IUPAC name of 4-[4-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepan-1-yl]butan-1-amine (CID 61491186) is 4-[4-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepan-1-yl]butan-1-amine.
What is the SMILES notation for 4-[4-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepan-1-yl]butan-1-amine?
The canonical SMILES for 4-[4-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepan-1-yl]butan-1-amine is NCCCCN1CCCN(CCCOCC(F)(F)F)CC1.
What is the InChIKey of 4-[4-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepan-1-yl]butan-1-amine?
The InChIKey is AASYXRHGWMZUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28F3N3O/c15-14(16,17)13-21-12-4-9-20-8-3-7-19(10-11-20)6-2-1-5-18/h1-13,18H2.
What are the key properties of 4-[4-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepan-1-yl]butan-1-amine?
4-[4-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepan-1-yl]butan-1-amine has a molecular weight of 311.39 g/mol, XLogP of 1.70, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepan-1-yl]butan-1-amine is sourced from PubChem (CID 61491186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).