4-ethyl-6-methyl-1-(5,5,5-trifluoropentyl)-1,5-diazocane

C14H27F3N2 — CID 115521970

IUPAC4-ethyl-6-methyl-1-(5,5,5-trifluoropentyl)-1,5-diazocane
SMILESCCC1CCN(CCCCC(F)(F)F)CCC(C)N1
InChIInChI=1S/C14H27F3N2/c1-3-13-7-11-19(10-6-12(2)18-13)9-5-4-8-14(15,16)17/h12-13,18H,3-11H2,1-2H3
InChIKeyNNZJDWMTTRAZRG-UHFFFAOYSA-N
MW280.38 g/mol
LogP3.57
Rot. Bonds5

About 4-ethyl-6-methyl-1-(5,5,5-trifluoropentyl)-1,5-diazocane

4-ethyl-6-methyl-1-(5,5,5-trifluoropentyl)-1,5-diazocane (PubChem CID 115521970) has the molecular formula C14H27F3N2 and a molecular weight of 280.38 g/mol. Its IUPAC name is 4-ethyl-6-methyl-1-(5,5,5-trifluoropentyl)-1,5-diazocane.

Molecular Properties

Compound Name4-ethyl-6-methyl-1-(5,5,5-trifluoropentyl)-1,5-diazocane
PubChem CID115521970
Molecular FormulaC14H27F3N2
Molecular Weight280.38 g/mol
Exact Mass280.21
IUPAC Name4-ethyl-6-methyl-1-(5,5,5-trifluoropentyl)-1,5-diazocane
SMILESCCC1CCN(CCCCC(F)(F)F)CCC(C)N1
InChIInChI=1S/C14H27F3N2/c1-3-13-7-11-19(10-6-12(2)18-13)9-5-4-8-14(15,16)17/h12-13,18H,3-11H2,1-2H3
InChIKeyNNZJDWMTTRAZRG-UHFFFAOYSA-N
XLogP3.57
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.38
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-1-(5,5,5-trifluoropentyl)-1,4-diazepane
CID 115521969
4-ethyl-6-methyl-1-(5-methylhexyl)-1,5-diazocane
CID 113287778
4-methyl-1-(4,4,4-trifluorobutyl)-1,5-diazocane
CID 115521962
3-methyl-1-(5,5,5-trifluoropentyl)-1,4-diazepane
CID 115522482
N-ethyl-1-(4,4,4-trifluorobutyl)piperidin-4-amine
CID 115512946
1-[(1-cyclopropylcyclopropyl)methyl]-4-ethyl-6-methyl-1,5-diazocane
CID 114095787
4-ethyl-6-methyl-1-[(1-methylcyclopentyl)methyl]-1,5-diazocane
CID 55261020
4-ethyl-1-[(4-ethylphenyl)methyl]-6-methyl-1,5-diazocane
CID 106900686
1-(6,6,6-trifluorohexyl)piperidine
CID 71259183
1-(2-fluoroethyl)-4,6-dimethyl-1,5-diazocane
CID 130504644
ethyl 1-(4,4,4-trifluorobutyl)piperidine-4-carboxylate
CID 115518003
6-methyl-1-(5,5,5-trifluoropentyl)-1,4-diazepane
CID 115521968

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-6-methyl-1-(5,5,5-trifluoropentyl)-1,5-diazocane?
The IUPAC name of 4-ethyl-6-methyl-1-(5,5,5-trifluoropentyl)-1,5-diazocane (CID 115521970) is 4-ethyl-6-methyl-1-(5,5,5-trifluoropentyl)-1,5-diazocane.
What is the SMILES notation for 4-ethyl-6-methyl-1-(5,5,5-trifluoropentyl)-1,5-diazocane?
The canonical SMILES for 4-ethyl-6-methyl-1-(5,5,5-trifluoropentyl)-1,5-diazocane is CCC1CCN(CCCCC(F)(F)F)CCC(C)N1.
What is the InChIKey of 4-ethyl-6-methyl-1-(5,5,5-trifluoropentyl)-1,5-diazocane?
The InChIKey is NNZJDWMTTRAZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27F3N2/c1-3-13-7-11-19(10-6-12(2)18-13)9-5-4-8-14(15,16)17/h12-13,18H,3-11H2,1-2H3.
What are the key properties of 4-ethyl-6-methyl-1-(5,5,5-trifluoropentyl)-1,5-diazocane?
4-ethyl-6-methyl-1-(5,5,5-trifluoropentyl)-1,5-diazocane has a molecular weight of 280.38 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6-methyl-1-(5,5,5-trifluoropentyl)-1,5-diazocane is sourced from PubChem (CID 115521970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).