4,4,6-trimethyl-1-[3-(trifluoromethyl)phenyl]-1,5-diazocane

C16H23F3N2 — CID 146522074

IUPAC4,4,6-trimethyl-1-[3-(trifluoromethyl)phenyl]-1,5-diazocane
SMILESCC1CCN(c2cccc(C(F)(F)F)c2)CCC(C)(C)N1
InChIInChI=1S/C16H23F3N2/c1-12-7-9-21(10-8-15(2,3)20-12)14-6-4-5-13(11-14)16(17,18)19/h4-6,11-12,20H,7-10H2,1-3H3
InChIKeyKKNVDJXGLKMIRQ-UHFFFAOYSA-N
MW300.37 g/mol
LogP4.06
Rot. Bonds1

About 4,4,6-trimethyl-1-[3-(trifluoromethyl)phenyl]-1,5-diazocane

4,4,6-trimethyl-1-[3-(trifluoromethyl)phenyl]-1,5-diazocane (PubChem CID 146522074) has the molecular formula C16H23F3N2 and a molecular weight of 300.37 g/mol. Its IUPAC name is 4,4,6-trimethyl-1-[3-(trifluoromethyl)phenyl]-1,5-diazocane.

Molecular Properties

Compound Name4,4,6-trimethyl-1-[3-(trifluoromethyl)phenyl]-1,5-diazocane
PubChem CID146522074
Molecular FormulaC16H23F3N2
Molecular Weight300.37 g/mol
Exact Mass300.18
IUPAC Name4,4,6-trimethyl-1-[3-(trifluoromethyl)phenyl]-1,5-diazocane
SMILESCC1CCN(c2cccc(C(F)(F)F)c2)CCC(C)(C)N1
InChIInChI=1S/C16H23F3N2/c1-12-7-9-21(10-8-15(2,3)20-12)14-6-4-5-13(11-14)16(17,18)19/h4-6,11-12,20H,7-10H2,1-3H3
InChIKeyKKNVDJXGLKMIRQ-UHFFFAOYSA-N
XLogP4.06
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.37
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-1-[3-(trifluoromethyl)phenyl]pyrrolidine
CID 123229345
2,5-dimethyl-2-[3-(trifluoromethyl)phenyl]pyrrolidine
CID 117272242
6-[3-(trifluoromethyl)phenyl]-1-oxa-6-azaspiro[2.5]octane
CID 118904692
2-[1-[3-(trifluoromethyl)phenyl]piperidin-4-yl]ethanol
CID 21096919
1-[3-(trifluoromethyl)phenyl]piperidine;hydrobromide
CID 171925021
1-cyclooctyl-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium
CID 7441354
1-(1-methylpiperidin-4-yl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 784417
formaldehyde;1-[3-(trifluoromethyl)phenyl]piperazine
CID 159253416
7-[3-(trifluoromethyl)phenyl]-7-azabicyclo[2.2.1]heptane
CID 123494904
(2R,6S)-1-ethyl-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 141425766
1-[4-[1-[3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]piperazin-1-yl]ethanone
CID 11703667
1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 51063840

Frequently Asked Questions

What is the IUPAC name of 4,4,6-trimethyl-1-[3-(trifluoromethyl)phenyl]-1,5-diazocane?
The IUPAC name of 4,4,6-trimethyl-1-[3-(trifluoromethyl)phenyl]-1,5-diazocane (CID 146522074) is 4,4,6-trimethyl-1-[3-(trifluoromethyl)phenyl]-1,5-diazocane.
What is the SMILES notation for 4,4,6-trimethyl-1-[3-(trifluoromethyl)phenyl]-1,5-diazocane?
The canonical SMILES for 4,4,6-trimethyl-1-[3-(trifluoromethyl)phenyl]-1,5-diazocane is CC1CCN(c2cccc(C(F)(F)F)c2)CCC(C)(C)N1.
What is the InChIKey of 4,4,6-trimethyl-1-[3-(trifluoromethyl)phenyl]-1,5-diazocane?
The InChIKey is KKNVDJXGLKMIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N2/c1-12-7-9-21(10-8-15(2,3)20-12)14-6-4-5-13(11-14)16(17,18)19/h4-6,11-12,20H,7-10H2,1-3H3.
What are the key properties of 4,4,6-trimethyl-1-[3-(trifluoromethyl)phenyl]-1,5-diazocane?
4,4,6-trimethyl-1-[3-(trifluoromethyl)phenyl]-1,5-diazocane has a molecular weight of 300.37 g/mol, XLogP of 4.06, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,6-trimethyl-1-[3-(trifluoromethyl)phenyl]-1,5-diazocane is sourced from PubChem (CID 146522074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).