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

C14H21FN2 — CID 55031715

IUPAC1-(2-fluoro-5-methylphenyl)-4-methyl-1,5-diazocane
SMILESCc1ccc(F)c(N2CCCNC(C)CC2)c1
InChIInChI=1S/C14H21FN2/c1-11-4-5-13(15)14(10-11)17-8-3-7-16-12(2)6-9-17/h4-5,10,12,16H,3,6-9H2,1-2H3
InChIKeyDBMJJZWPLGEVAE-UHFFFAOYSA-N
MW236.33 g/mol
LogP2.71
Rot. Bonds1

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

1-(2-fluoro-5-methylphenyl)-4-methyl-1,5-diazocane (PubChem CID 55031715) has the molecular formula C14H21FN2 and a molecular weight of 236.33 g/mol. Its IUPAC name is 1-(2-fluoro-5-methylphenyl)-4-methyl-1,5-diazocane.

Molecular Properties

Compound Name1-(2-fluoro-5-methylphenyl)-4-methyl-1,5-diazocane
PubChem CID55031715
Molecular FormulaC14H21FN2
Molecular Weight236.33 g/mol
Exact Mass236.17
IUPAC Name1-(2-fluoro-5-methylphenyl)-4-methyl-1,5-diazocane
SMILESCc1ccc(F)c(N2CCCNC(C)CC2)c1
InChIInChI=1S/C14H21FN2/c1-11-4-5-13(15)14(10-11)17-8-3-7-16-12(2)6-9-17/h4-5,10,12,16H,3,6-9H2,1-2H3
InChIKeyDBMJJZWPLGEVAE-UHFFFAOYSA-N
XLogP2.71
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.33
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-5-methylphenyl)-4-methyl-1,5-diazocane?
The IUPAC name of 1-(2-fluoro-5-methylphenyl)-4-methyl-1,5-diazocane (CID 55031715) is 1-(2-fluoro-5-methylphenyl)-4-methyl-1,5-diazocane.
What is the SMILES notation for 1-(2-fluoro-5-methylphenyl)-4-methyl-1,5-diazocane?
The canonical SMILES for 1-(2-fluoro-5-methylphenyl)-4-methyl-1,5-diazocane is Cc1ccc(F)c(N2CCCNC(C)CC2)c1.
What is the InChIKey of 1-(2-fluoro-5-methylphenyl)-4-methyl-1,5-diazocane?
The InChIKey is DBMJJZWPLGEVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2/c1-11-4-5-13(15)14(10-11)17-8-3-7-16-12(2)6-9-17/h4-5,10,12,16H,3,6-9H2,1-2H3.
What are the key properties of 1-(2-fluoro-5-methylphenyl)-4-methyl-1,5-diazocane?
1-(2-fluoro-5-methylphenyl)-4-methyl-1,5-diazocane has a molecular weight of 236.33 g/mol, XLogP of 2.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-5-methylphenyl)-4-methyl-1,5-diazocane is sourced from PubChem (CID 55031715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).