6,6,6-trifluoro-2-N-hex-1-yn-3-yl-2-methylhexane-1,2-diamine

C13H23F3N2 — CID 106227969

IUPAC6,6,6-trifluoro-2-N-hex-1-yn-3-yl-2-methylhexane-1,2-diamine
SMILESC#CC(CCC)NC(C)(CN)CCCC(F)(F)F
InChIInChI=1S/C13H23F3N2/c1-4-7-11(5-2)18-12(3,10-17)8-6-9-13(14,15)16/h2,11,18H,4,6-10,17H2,1,3H3
InChIKeyOBYWQXVLAGJMRG-UHFFFAOYSA-N
MW264.33 g/mol
LogP2.83
Rot. Bonds8

About 6,6,6-trifluoro-2-N-hex-1-yn-3-yl-2-methylhexane-1,2-diamine

6,6,6-trifluoro-2-N-hex-1-yn-3-yl-2-methylhexane-1,2-diamine (PubChem CID 106227969) has the molecular formula C13H23F3N2 and a molecular weight of 264.33 g/mol. Its IUPAC name is 6,6,6-trifluoro-2-N-hex-1-yn-3-yl-2-methylhexane-1,2-diamine.

Molecular Properties

Compound Name6,6,6-trifluoro-2-N-hex-1-yn-3-yl-2-methylhexane-1,2-diamine
PubChem CID106227969
Molecular FormulaC13H23F3N2
Molecular Weight264.33 g/mol
Exact Mass264.18
IUPAC Name6,6,6-trifluoro-2-N-hex-1-yn-3-yl-2-methylhexane-1,2-diamine
SMILESC#CC(CCC)NC(C)(CN)CCCC(F)(F)F
InChIInChI=1S/C13H23F3N2/c1-4-7-11(5-2)18-12(3,10-17)8-6-9-13(14,15)16/h2,11,18H,4,6-10,17H2,1,3H3
InChIKeyOBYWQXVLAGJMRG-UHFFFAOYSA-N
XLogP2.83
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,6,6-trifluoro-2-N-hex-1-yn-3-yl-2-methylhexane-1,2-diamine?
The IUPAC name of 6,6,6-trifluoro-2-N-hex-1-yn-3-yl-2-methylhexane-1,2-diamine (CID 106227969) is 6,6,6-trifluoro-2-N-hex-1-yn-3-yl-2-methylhexane-1,2-diamine.
What is the SMILES notation for 6,6,6-trifluoro-2-N-hex-1-yn-3-yl-2-methylhexane-1,2-diamine?
The canonical SMILES for 6,6,6-trifluoro-2-N-hex-1-yn-3-yl-2-methylhexane-1,2-diamine is C#CC(CCC)NC(C)(CN)CCCC(F)(F)F.
What is the InChIKey of 6,6,6-trifluoro-2-N-hex-1-yn-3-yl-2-methylhexane-1,2-diamine?
The InChIKey is OBYWQXVLAGJMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2/c1-4-7-11(5-2)18-12(3,10-17)8-6-9-13(14,15)16/h2,11,18H,4,6-10,17H2,1,3H3.
What are the key properties of 6,6,6-trifluoro-2-N-hex-1-yn-3-yl-2-methylhexane-1,2-diamine?
6,6,6-trifluoro-2-N-hex-1-yn-3-yl-2-methylhexane-1,2-diamine has a molecular weight of 264.33 g/mol, XLogP of 2.83, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,6-trifluoro-2-N-hex-1-yn-3-yl-2-methylhexane-1,2-diamine is sourced from PubChem (CID 106227969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).