4-ethyl-1-(2-fluoro-5-methylphenyl)-1,5-diazocane

C15H23FN2 — CID 54973402

IUPAC4-ethyl-1-(2-fluoro-5-methylphenyl)-1,5-diazocane
SMILESCCC1CCN(c2cc(C)ccc2F)CCCN1
InChIInChI=1S/C15H23FN2/c1-3-13-7-10-18(9-4-8-17-13)15-11-12(2)5-6-14(15)16/h5-6,11,13,17H,3-4,7-10H2,1-2H3
InChIKeyWWTYURWHZUJAPD-UHFFFAOYSA-N
MW250.36 g/mol
LogP3.10
Rot. Bonds2

About 4-ethyl-1-(2-fluoro-5-methylphenyl)-1,5-diazocane

4-ethyl-1-(2-fluoro-5-methylphenyl)-1,5-diazocane (PubChem CID 54973402) has the molecular formula C15H23FN2 and a molecular weight of 250.36 g/mol. Its IUPAC name is 4-ethyl-1-(2-fluoro-5-methylphenyl)-1,5-diazocane.

Molecular Properties

Compound Name4-ethyl-1-(2-fluoro-5-methylphenyl)-1,5-diazocane
PubChem CID54973402
Molecular FormulaC15H23FN2
Molecular Weight250.36 g/mol
Exact Mass250.18
IUPAC Name4-ethyl-1-(2-fluoro-5-methylphenyl)-1,5-diazocane
SMILESCCC1CCN(c2cc(C)ccc2F)CCCN1
InChIInChI=1S/C15H23FN2/c1-3-13-7-10-18(9-4-8-17-13)15-11-12(2)5-6-14(15)16/h5-6,11,13,17H,3-4,7-10H2,1-2H3
InChIKeyWWTYURWHZUJAPD-UHFFFAOYSA-N
XLogP3.10
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-(2-fluoro-5-methylphenyl)-1,5-diazocane?
The IUPAC name of 4-ethyl-1-(2-fluoro-5-methylphenyl)-1,5-diazocane (CID 54973402) is 4-ethyl-1-(2-fluoro-5-methylphenyl)-1,5-diazocane.
What is the SMILES notation for 4-ethyl-1-(2-fluoro-5-methylphenyl)-1,5-diazocane?
The canonical SMILES for 4-ethyl-1-(2-fluoro-5-methylphenyl)-1,5-diazocane is CCC1CCN(c2cc(C)ccc2F)CCCN1.
What is the InChIKey of 4-ethyl-1-(2-fluoro-5-methylphenyl)-1,5-diazocane?
The InChIKey is WWTYURWHZUJAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN2/c1-3-13-7-10-18(9-4-8-17-13)15-11-12(2)5-6-14(15)16/h5-6,11,13,17H,3-4,7-10H2,1-2H3.
What are the key properties of 4-ethyl-1-(2-fluoro-5-methylphenyl)-1,5-diazocane?
4-ethyl-1-(2-fluoro-5-methylphenyl)-1,5-diazocane has a molecular weight of 250.36 g/mol, XLogP of 3.10, 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-fluoro-5-methylphenyl)-1,5-diazocane is sourced from PubChem (CID 54973402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).