4-ethyl-1-(2,3,5-trifluorophenyl)-1,5-diazocane

C14H19F3N2 — CID 62814118

IUPAC4-ethyl-1-(2,3,5-trifluorophenyl)-1,5-diazocane
SMILESCCC1CCN(c2cc(F)cc(F)c2F)CCCN1
InChIInChI=1S/C14H19F3N2/c1-2-11-4-7-19(6-3-5-18-11)13-9-10(15)8-12(16)14(13)17/h8-9,11,18H,2-7H2,1H3
InChIKeyCISPRTWALDSVIZ-UHFFFAOYSA-N
MW272.31 g/mol
LogP3.07
Rot. Bonds2

About 4-ethyl-1-(2,3,5-trifluorophenyl)-1,5-diazocane

4-ethyl-1-(2,3,5-trifluorophenyl)-1,5-diazocane (PubChem CID 62814118) has the molecular formula C14H19F3N2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 4-ethyl-1-(2,3,5-trifluorophenyl)-1,5-diazocane.

Molecular Properties

Compound Name4-ethyl-1-(2,3,5-trifluorophenyl)-1,5-diazocane
PubChem CID62814118
Molecular FormulaC14H19F3N2
Molecular Weight272.31 g/mol
Exact Mass272.15
IUPAC Name4-ethyl-1-(2,3,5-trifluorophenyl)-1,5-diazocane
SMILESCCC1CCN(c2cc(F)cc(F)c2F)CCCN1
InChIInChI=1S/C14H19F3N2/c1-2-11-4-7-19(6-3-5-18-11)13-9-10(15)8-12(16)14(13)17/h8-9,11,18H,2-7H2,1H3
InChIKeyCISPRTWALDSVIZ-UHFFFAOYSA-N
XLogP3.07
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 4-ethyl-1-(2,3,5-trifluorophenyl)-1,5-diazocane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-(2,3,5-trifluorophenyl)-1,5-diazocane?
The IUPAC name of 4-ethyl-1-(2,3,5-trifluorophenyl)-1,5-diazocane (CID 62814118) is 4-ethyl-1-(2,3,5-trifluorophenyl)-1,5-diazocane.
What is the SMILES notation for 4-ethyl-1-(2,3,5-trifluorophenyl)-1,5-diazocane?
The canonical SMILES for 4-ethyl-1-(2,3,5-trifluorophenyl)-1,5-diazocane is CCC1CCN(c2cc(F)cc(F)c2F)CCCN1.
What is the InChIKey of 4-ethyl-1-(2,3,5-trifluorophenyl)-1,5-diazocane?
The InChIKey is CISPRTWALDSVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2/c1-2-11-4-7-19(6-3-5-18-11)13-9-10(15)8-12(16)14(13)17/h8-9,11,18H,2-7H2,1H3.
What are the key properties of 4-ethyl-1-(2,3,5-trifluorophenyl)-1,5-diazocane?
4-ethyl-1-(2,3,5-trifluorophenyl)-1,5-diazocane has a molecular weight of 272.31 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-(2,3,5-trifluorophenyl)-1,5-diazocane is sourced from PubChem (CID 62814118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).