5,6-dimethylheptane-1,6-diamine;trifluoroborane

C9H22BF3N2 — CID 88688314

IUPAC5,6-dimethylheptane-1,6-diamine;trifluoroborane
SMILESCC(CCCCN)C(C)(C)N.FB(F)F
InChIInChI=1S/C9H22N2.BF3/c1-8(9(2,3)11)6-4-5-7-10;2-1(3)4/h8H,4-7,10-11H2,1-3H3;
InChIKeyLRAGZJLZEHEESK-UHFFFAOYSA-N
MW226.09 g/mol
LogP2.37
Rot. Bonds5

About 5,6-dimethylheptane-1,6-diamine;trifluoroborane

5,6-dimethylheptane-1,6-diamine;trifluoroborane (PubChem CID 88688314) has the molecular formula C9H22BF3N2 and a molecular weight of 226.09 g/mol. Its IUPAC name is 5,6-dimethylheptane-1,6-diamine;trifluoroborane.

Molecular Properties

Compound Name5,6-dimethylheptane-1,6-diamine;trifluoroborane
PubChem CID88688314
Molecular FormulaC9H22BF3N2
Molecular Weight226.09 g/mol
Exact Mass226.18
IUPAC Name5,6-dimethylheptane-1,6-diamine;trifluoroborane
SMILESCC(CCCCN)C(C)(C)N.FB(F)F
InChIInChI=1S/C9H22N2.BF3/c1-8(9(2,3)11)6-4-5-7-10;2-1(3)4/h8H,4-7,10-11H2,1-3H3;
InChIKeyLRAGZJLZEHEESK-UHFFFAOYSA-N
XLogP2.37
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.09
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1,6-Hexanediamine, C,C,C-trimethyl-
CID 3033875
3-Butyl-1-fluoro-2-(fluoromethyl)pentane-2,4-diamine
CID 142805369
3,7-Dimethyloctane-1,7-diamine
CID 14008169
2,3-Dimethylheptane-2,5-diamine
CID 18928991
2,5-Dimethylheptane-1,5-diamine
CID 20269388
2-Methyl-3-propylhexane-1,3-diamine
CID 20374029
4-Methyl-2-(2-methylpropyl)pentane-1,2-diamine
CID 20464040
4,6-Dimethylheptane-1,6-diamine
CID 21617779
2,3-Dimethylheptane-1,6-diamine
CID 23186430
7,8-Dimethylnonane-1,8-diamine
CID 23499640
9,10-Dimethylundecane-1,10-diamine
CID 23499642
8,9-Dimethyldecane-1,9-diamine
CID 23499647

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethylheptane-1,6-diamine;trifluoroborane?
The IUPAC name of 5,6-dimethylheptane-1,6-diamine;trifluoroborane (CID 88688314) is 5,6-dimethylheptane-1,6-diamine;trifluoroborane.
What is the SMILES notation for 5,6-dimethylheptane-1,6-diamine;trifluoroborane?
The canonical SMILES for 5,6-dimethylheptane-1,6-diamine;trifluoroborane is CC(CCCCN)C(C)(C)N.FB(F)F.
What is the InChIKey of 5,6-dimethylheptane-1,6-diamine;trifluoroborane?
The InChIKey is LRAGZJLZEHEESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22N2.BF3/c1-8(9(2,3)11)6-4-5-7-10;2-1(3)4/h8H,4-7,10-11H2,1-3H3;.
What are the key properties of 5,6-dimethylheptane-1,6-diamine;trifluoroborane?
5,6-dimethylheptane-1,6-diamine;trifluoroborane has a molecular weight of 226.09 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethylheptane-1,6-diamine;trifluoroborane is sourced from PubChem (CID 88688314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).