4-methyl-1-(4,4,4-trifluorobutyl)-1,5-diazocane

C11H21F3N2 — CID 115521962

IUPAC4-methyl-1-(4,4,4-trifluorobutyl)-1,5-diazocane
SMILESCC1CCN(CCCC(F)(F)F)CCCN1
InChIInChI=1S/C11H21F3N2/c1-10-4-9-16(8-3-6-15-10)7-2-5-11(12,13)14/h10,15H,2-9H2,1H3
InChIKeyJYAGRUMAPLYUAV-UHFFFAOYSA-N
MW238.30 g/mol
LogP2.40
Rot. Bonds3

About 4-methyl-1-(4,4,4-trifluorobutyl)-1,5-diazocane

4-methyl-1-(4,4,4-trifluorobutyl)-1,5-diazocane (PubChem CID 115521962) has the molecular formula C11H21F3N2 and a molecular weight of 238.30 g/mol. Its IUPAC name is 4-methyl-1-(4,4,4-trifluorobutyl)-1,5-diazocane.

Molecular Properties

Compound Name4-methyl-1-(4,4,4-trifluorobutyl)-1,5-diazocane
PubChem CID115521962
Molecular FormulaC11H21F3N2
Molecular Weight238.30 g/mol
Exact Mass238.17
IUPAC Name4-methyl-1-(4,4,4-trifluorobutyl)-1,5-diazocane
SMILESCC1CCN(CCCC(F)(F)F)CCCN1
InChIInChI=1S/C11H21F3N2/c1-10-4-9-16(8-3-6-15-10)7-2-5-11(12,13)14/h10,15H,2-9H2,1H3
InChIKeyJYAGRUMAPLYUAV-UHFFFAOYSA-N
XLogP2.40
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.30
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-Propan-2-yl-1,5-diazocane
CID 20596518
3-N-(2,2,2-trifluoroethyl)-1-N-[3-[3-(2,2,2-trifluoroethylamino)butylamino]propyl]butane-1,3-diamine
CID 16048443
1-N,1-N-diethyl-2,4,4-trifluorobutane-1,3-diamine
CID 20479078
1-Methyl-6-(trifluoromethyl)-1,9-diaza-5-azanidacyclododecane;titanium(3+);dichloride
CID 22113696
1-N,3-N-dimethyl-3-N-(2,2,2-trifluoroethyl)butane-1,3-diamine
CID 62428332
1-N,1-N-dimethyl-3-N-(3,3,3-trifluoropropyl)butane-1,3-diamine
CID 64554806
3-N-(2-fluoroethyl)-1-N,1-N-dimethylbutane-1,3-diamine
CID 80695831
1-N-methyl-1-N-(2,2,2-trifluoroethyl)pentane-1,3-diamine
CID 81969881
3-N-(3-fluorobutyl)-1-N,3-N-dimethylbutane-1,3-diamine
CID 144812347
1-N-(3,3-difluorocyclobutyl)-1-N,3-N-dimethylbutane-1,3-diamine
CID 155571552
ethane;1-N-ethyl-2,2-difluoro-1-N,3-N-dimethylbutane-1,3-diamine
CID 156820018
1-N-ethyl-2,2-difluoro-1-N-methyl-3-N-propan-2-ylbutane-1,3-diamine
CID 156820675

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(4,4,4-trifluorobutyl)-1,5-diazocane?
The IUPAC name of 4-methyl-1-(4,4,4-trifluorobutyl)-1,5-diazocane (CID 115521962) is 4-methyl-1-(4,4,4-trifluorobutyl)-1,5-diazocane.
What is the SMILES notation for 4-methyl-1-(4,4,4-trifluorobutyl)-1,5-diazocane?
The canonical SMILES for 4-methyl-1-(4,4,4-trifluorobutyl)-1,5-diazocane is CC1CCN(CCCC(F)(F)F)CCCN1.
What is the InChIKey of 4-methyl-1-(4,4,4-trifluorobutyl)-1,5-diazocane?
The InChIKey is JYAGRUMAPLYUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3N2/c1-10-4-9-16(8-3-6-15-10)7-2-5-11(12,13)14/h10,15H,2-9H2,1H3.
What are the key properties of 4-methyl-1-(4,4,4-trifluorobutyl)-1,5-diazocane?
4-methyl-1-(4,4,4-trifluorobutyl)-1,5-diazocane has a molecular weight of 238.30 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(4,4,4-trifluorobutyl)-1,5-diazocane is sourced from PubChem (CID 115521962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).