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

C11H19F3N2 — CID 114416291

IUPAC2-N-but-3-yn-2-yl-6,6,6-trifluoro-2-methylhexane-1,2-diamine
SMILESC#CC(C)NC(C)(CN)CCCC(F)(F)F
InChIInChI=1S/C11H19F3N2/c1-4-9(2)16-10(3,8-15)6-5-7-11(12,13)14/h1,9,16H,5-8,15H2,2-3H3
InChIKeyFIAQDIMOZRNXMN-UHFFFAOYSA-N
MW236.28 g/mol
LogP2.05
Rot. Bonds6

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

2-N-but-3-yn-2-yl-6,6,6-trifluoro-2-methylhexane-1,2-diamine (PubChem CID 114416291) has the molecular formula C11H19F3N2 and a molecular weight of 236.28 g/mol. Its IUPAC name is 2-N-but-3-yn-2-yl-6,6,6-trifluoro-2-methylhexane-1,2-diamine.

Molecular Properties

Compound Name2-N-but-3-yn-2-yl-6,6,6-trifluoro-2-methylhexane-1,2-diamine
PubChem CID114416291
Molecular FormulaC11H19F3N2
Molecular Weight236.28 g/mol
Exact Mass236.15
IUPAC Name2-N-but-3-yn-2-yl-6,6,6-trifluoro-2-methylhexane-1,2-diamine
SMILESC#CC(C)NC(C)(CN)CCCC(F)(F)F
InChIInChI=1S/C11H19F3N2/c1-4-9(2)16-10(3,8-15)6-5-7-11(12,13)14/h1,9,16H,5-8,15H2,2-3H3
InChIKeyFIAQDIMOZRNXMN-UHFFFAOYSA-N
XLogP2.05
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.28
LogP ≤ 52.05
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 2-N-but-3-yn-2-yl-6,6,6-trifluoro-2-methylhexane-1,2-diamine?
The IUPAC name of 2-N-but-3-yn-2-yl-6,6,6-trifluoro-2-methylhexane-1,2-diamine (CID 114416291) is 2-N-but-3-yn-2-yl-6,6,6-trifluoro-2-methylhexane-1,2-diamine.
What is the SMILES notation for 2-N-but-3-yn-2-yl-6,6,6-trifluoro-2-methylhexane-1,2-diamine?
The canonical SMILES for 2-N-but-3-yn-2-yl-6,6,6-trifluoro-2-methylhexane-1,2-diamine is C#CC(C)NC(C)(CN)CCCC(F)(F)F.
What is the InChIKey of 2-N-but-3-yn-2-yl-6,6,6-trifluoro-2-methylhexane-1,2-diamine?
The InChIKey is FIAQDIMOZRNXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2/c1-4-9(2)16-10(3,8-15)6-5-7-11(12,13)14/h1,9,16H,5-8,15H2,2-3H3.
What are the key properties of 2-N-but-3-yn-2-yl-6,6,6-trifluoro-2-methylhexane-1,2-diamine?
2-N-but-3-yn-2-yl-6,6,6-trifluoro-2-methylhexane-1,2-diamine has a molecular weight of 236.28 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-but-3-yn-2-yl-6,6,6-trifluoro-2-methylhexane-1,2-diamine is sourced from PubChem (CID 114416291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).