2-N-but-3-ynyl-6,6,6-trifluoro-2-methylhexane-1,2-diamine

C11H19F3N2 — CID 116641311

IUPAC2-N-but-3-ynyl-6,6,6-trifluoro-2-methylhexane-1,2-diamine
SMILESC#CCCNC(C)(CN)CCCC(F)(F)F
InChIInChI=1S/C11H19F3N2/c1-3-4-8-16-10(2,9-15)6-5-7-11(12,13)14/h1,16H,4-9,15H2,2H3
InChIKeyLSRBZPLSFSYJQP-UHFFFAOYSA-N
MW236.28 g/mol
LogP2.05
Rot. Bonds7

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

2-N-but-3-ynyl-6,6,6-trifluoro-2-methylhexane-1,2-diamine (PubChem CID 116641311) has the molecular formula C11H19F3N2 and a molecular weight of 236.28 g/mol. Its IUPAC name is 2-N-but-3-ynyl-6,6,6-trifluoro-2-methylhexane-1,2-diamine.

Molecular Properties

Compound Name2-N-but-3-ynyl-6,6,6-trifluoro-2-methylhexane-1,2-diamine
PubChem CID116641311
Molecular FormulaC11H19F3N2
Molecular Weight236.28 g/mol
Exact Mass236.15
IUPAC Name2-N-but-3-ynyl-6,6,6-trifluoro-2-methylhexane-1,2-diamine
SMILESC#CCCNC(C)(CN)CCCC(F)(F)F
InChIInChI=1S/C11H19F3N2/c1-3-4-8-16-10(2,9-15)6-5-7-11(12,13)14/h1,16H,4-9,15H2,2H3
InChIKeyLSRBZPLSFSYJQP-UHFFFAOYSA-N
XLogP2.05
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-but-3-ynyl-6,6,6-trifluoro-2-methylhexane-1,2-diamine?
The IUPAC name of 2-N-but-3-ynyl-6,6,6-trifluoro-2-methylhexane-1,2-diamine (CID 116641311) is 2-N-but-3-ynyl-6,6,6-trifluoro-2-methylhexane-1,2-diamine.
What is the SMILES notation for 2-N-but-3-ynyl-6,6,6-trifluoro-2-methylhexane-1,2-diamine?
The canonical SMILES for 2-N-but-3-ynyl-6,6,6-trifluoro-2-methylhexane-1,2-diamine is C#CCCNC(C)(CN)CCCC(F)(F)F.
What is the InChIKey of 2-N-but-3-ynyl-6,6,6-trifluoro-2-methylhexane-1,2-diamine?
The InChIKey is LSRBZPLSFSYJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2/c1-3-4-8-16-10(2,9-15)6-5-7-11(12,13)14/h1,16H,4-9,15H2,2H3.
What are the key properties of 2-N-but-3-ynyl-6,6,6-trifluoro-2-methylhexane-1,2-diamine?
2-N-but-3-ynyl-6,6,6-trifluoro-2-methylhexane-1,2-diamine has a molecular weight of 236.28 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-but-3-ynyl-6,6,6-trifluoro-2-methylhexane-1,2-diamine is sourced from PubChem (CID 116641311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).