1-(4-fluorophenyl)-4,6-dimethyl-1,5-diazocane

C14H21FN2 — CID 54973091

IUPAC1-(4-fluorophenyl)-4,6-dimethyl-1,5-diazocane
SMILESCC1CCN(c2ccc(F)cc2)CCC(C)N1
InChIInChI=1S/C14H21FN2/c1-11-7-9-17(10-8-12(2)16-11)14-5-3-13(15)4-6-14/h3-6,11-12,16H,7-10H2,1-2H3
InChIKeyXOAGEJIFEWXZRH-UHFFFAOYSA-N
MW236.33 g/mol
LogP2.79
Rot. Bonds1

About 1-(4-fluorophenyl)-4,6-dimethyl-1,5-diazocane

1-(4-fluorophenyl)-4,6-dimethyl-1,5-diazocane (PubChem CID 54973091) has the molecular formula C14H21FN2 and a molecular weight of 236.33 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4,6-dimethyl-1,5-diazocane.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4,6-dimethyl-1,5-diazocane
PubChem CID54973091
Molecular FormulaC14H21FN2
Molecular Weight236.33 g/mol
Exact Mass236.17
IUPAC Name1-(4-fluorophenyl)-4,6-dimethyl-1,5-diazocane
SMILESCC1CCN(c2ccc(F)cc2)CCC(C)N1
InChIInChI=1S/C14H21FN2/c1-11-7-9-17(10-8-12(2)16-11)14-5-3-13(15)4-6-14/h3-6,11-12,16H,7-10H2,1-2H3
InChIKeyXOAGEJIFEWXZRH-UHFFFAOYSA-N
XLogP2.79
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 ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-fluorophenyl)piperidin-4-amine;hydrochloride
CID 53442031
1-[4-(4-fluorophenyl)phenyl]piperidine-4-carbonitrile
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ethane;1-(4-fluorophenyl)-4-propan-2-ylpiperazine
CID 144656780
azane;1-(4-fluorophenyl)piperazine;platinum;dihydrochloride
CID 71542549
4-(4-fluorophenyl)-1,1-dimethylpiperazin-1-ium
CID 10903809
4-ethyl-1-(4-fluorophenyl)-1,5-diazocane
CID 54973042
1-(4-fluorophenyl)-4-sulfanylpiperazine
CID 123797629
13-(4-fluorophenyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane
CID 102356016
[1-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylcyclopentyl]methanamine
CID 65045661
[1-(4-fluorophenyl)piperidin-4-yl]urea
CID 68772038
1-[1-(4-fluorophenyl)piperidin-4-yl]imidazolidin-2-one
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(3S,5S)-3,5-dimethyl-1-(4-methylphenyl)piperazine
CID 95438756

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4,6-dimethyl-1,5-diazocane?
The IUPAC name of 1-(4-fluorophenyl)-4,6-dimethyl-1,5-diazocane (CID 54973091) is 1-(4-fluorophenyl)-4,6-dimethyl-1,5-diazocane.
What is the SMILES notation for 1-(4-fluorophenyl)-4,6-dimethyl-1,5-diazocane?
The canonical SMILES for 1-(4-fluorophenyl)-4,6-dimethyl-1,5-diazocane is CC1CCN(c2ccc(F)cc2)CCC(C)N1.
What is the InChIKey of 1-(4-fluorophenyl)-4,6-dimethyl-1,5-diazocane?
The InChIKey is XOAGEJIFEWXZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2/c1-11-7-9-17(10-8-12(2)16-11)14-5-3-13(15)4-6-14/h3-6,11-12,16H,7-10H2,1-2H3.
What are the key properties of 1-(4-fluorophenyl)-4,6-dimethyl-1,5-diazocane?
1-(4-fluorophenyl)-4,6-dimethyl-1,5-diazocane has a molecular weight of 236.33 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 1-(4-fluorophenyl)-4,6-dimethyl-1,5-diazocane is sourced from PubChem (CID 54973091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).