3,7-dimethyl-1-(2,4,5-trifluorophenyl)-1,5-diazocane

C14H19F3N2 — CID 62809717

IUPAC3,7-dimethyl-1-(2,4,5-trifluorophenyl)-1,5-diazocane
SMILESCC1CNCC(C)CN(c2cc(F)c(F)cc2F)C1
InChIInChI=1S/C14H19F3N2/c1-9-5-18-6-10(2)8-19(7-9)14-4-12(16)11(15)3-13(14)17/h3-4,9-10,18H,5-8H2,1-2H3
InChIKeyINBBXDFUYZKRBS-UHFFFAOYSA-N
MW272.31 g/mol
LogP2.79
Rot. Bonds1

About 3,7-dimethyl-1-(2,4,5-trifluorophenyl)-1,5-diazocane

3,7-dimethyl-1-(2,4,5-trifluorophenyl)-1,5-diazocane (PubChem CID 62809717) has the molecular formula C14H19F3N2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 3,7-dimethyl-1-(2,4,5-trifluorophenyl)-1,5-diazocane.

Molecular Properties

Compound Name3,7-dimethyl-1-(2,4,5-trifluorophenyl)-1,5-diazocane
PubChem CID62809717
Molecular FormulaC14H19F3N2
Molecular Weight272.31 g/mol
Exact Mass272.15
IUPAC Name3,7-dimethyl-1-(2,4,5-trifluorophenyl)-1,5-diazocane
SMILESCC1CNCC(C)CN(c2cc(F)c(F)cc2F)C1
InChIInChI=1S/C14H19F3N2/c1-9-5-18-6-10(2)8-19(7-9)14-4-12(16)11(15)3-13(14)17/h3-4,9-10,18H,5-8H2,1-2H3
InChIKeyINBBXDFUYZKRBS-UHFFFAOYSA-N
XLogP2.79
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1-(2,4,5-trifluorophenyl)-1,5-diazocane?
The IUPAC name of 3,7-dimethyl-1-(2,4,5-trifluorophenyl)-1,5-diazocane (CID 62809717) is 3,7-dimethyl-1-(2,4,5-trifluorophenyl)-1,5-diazocane.
What is the SMILES notation for 3,7-dimethyl-1-(2,4,5-trifluorophenyl)-1,5-diazocane?
The canonical SMILES for 3,7-dimethyl-1-(2,4,5-trifluorophenyl)-1,5-diazocane is CC1CNCC(C)CN(c2cc(F)c(F)cc2F)C1.
What is the InChIKey of 3,7-dimethyl-1-(2,4,5-trifluorophenyl)-1,5-diazocane?
The InChIKey is INBBXDFUYZKRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2/c1-9-5-18-6-10(2)8-19(7-9)14-4-12(16)11(15)3-13(14)17/h3-4,9-10,18H,5-8H2,1-2H3.
What are the key properties of 3,7-dimethyl-1-(2,4,5-trifluorophenyl)-1,5-diazocane?
3,7-dimethyl-1-(2,4,5-trifluorophenyl)-1,5-diazocane has a molecular weight of 272.31 g/mol, XLogP of 2.79, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1-(2,4,5-trifluorophenyl)-1,5-diazocane is sourced from PubChem (CID 62809717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).