1-[1-(4-fluorophenyl)propan-2-yl]-1,5-diazocane

C15H23FN2 — CID 62992839

IUPAC1-[1-(4-fluorophenyl)propan-2-yl]-1,5-diazocane
SMILESCC(Cc1ccc(F)cc1)N1CCCNCCC1
InChIInChI=1S/C15H23FN2/c1-13(12-14-4-6-15(16)7-5-14)18-10-2-8-17-9-3-11-18/h4-7,13,17H,2-3,8-12H2,1H3
InChIKeyDBZHSXKYTXKEHX-UHFFFAOYSA-N
MW250.36 g/mol
LogP2.44
Rot. Bonds3

About 1-[1-(4-fluorophenyl)propan-2-yl]-1,5-diazocane

1-[1-(4-fluorophenyl)propan-2-yl]-1,5-diazocane (PubChem CID 62992839) has the molecular formula C15H23FN2 and a molecular weight of 250.36 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)propan-2-yl]-1,5-diazocane.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)propan-2-yl]-1,5-diazocane
PubChem CID62992839
Molecular FormulaC15H23FN2
Molecular Weight250.36 g/mol
Exact Mass250.18
IUPAC Name1-[1-(4-fluorophenyl)propan-2-yl]-1,5-diazocane
SMILESCC(Cc1ccc(F)cc1)N1CCCNCCC1
InChIInChI=1S/C15H23FN2/c1-13(12-14-4-6-15(16)7-5-14)18-10-2-8-17-9-3-11-18/h4-7,13,17H,2-3,8-12H2,1H3
InChIKeyDBZHSXKYTXKEHX-UHFFFAOYSA-N
XLogP2.44
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)propan-2-yl]-1,5-diazocane?
The IUPAC name of 1-[1-(4-fluorophenyl)propan-2-yl]-1,5-diazocane (CID 62992839) is 1-[1-(4-fluorophenyl)propan-2-yl]-1,5-diazocane.
What is the SMILES notation for 1-[1-(4-fluorophenyl)propan-2-yl]-1,5-diazocane?
The canonical SMILES for 1-[1-(4-fluorophenyl)propan-2-yl]-1,5-diazocane is CC(Cc1ccc(F)cc1)N1CCCNCCC1.
What is the InChIKey of 1-[1-(4-fluorophenyl)propan-2-yl]-1,5-diazocane?
The InChIKey is DBZHSXKYTXKEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN2/c1-13(12-14-4-6-15(16)7-5-14)18-10-2-8-17-9-3-11-18/h4-7,13,17H,2-3,8-12H2,1H3.
What are the key properties of 1-[1-(4-fluorophenyl)propan-2-yl]-1,5-diazocane?
1-[1-(4-fluorophenyl)propan-2-yl]-1,5-diazocane has a molecular weight of 250.36 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)propan-2-yl]-1,5-diazocane is sourced from PubChem (CID 62992839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).