N-[1-(1-fluorocyclooct-2-yn-1-yl)ethenyl]-2,4,4,5-tetramethylhex-5-en-2-amine

C20H32FN — CID 174271500

IUPACN-[1-(1-fluorocyclooct-2-yn-1-yl)ethenyl]-2,4,4,5-tetramethylhex-5-en-2-amine
SMILESC=C(C)C(C)(C)CC(C)(C)NC(=C)C1(F)C#CCCCCC1
InChIInChI=1S/C20H32FN/c1-16(2)18(4,5)15-19(6,7)22-17(3)20(21)13-11-9-8-10-12-14-20/h22H,1,3,8-11,13,15H2,2,4-7H3
InChIKeyFFLGETGGXOFWTJ-UHFFFAOYSA-N
MW305.48 g/mol
LogP5.54
Rot. Bonds6

About N-[1-(1-fluorocyclooct-2-yn-1-yl)ethenyl]-2,4,4,5-tetramethylhex-5-en-2-amine

N-[1-(1-fluorocyclooct-2-yn-1-yl)ethenyl]-2,4,4,5-tetramethylhex-5-en-2-amine (PubChem CID 174271500) has the molecular formula C20H32FN and a molecular weight of 305.48 g/mol. Its IUPAC name is N-[1-(1-fluorocyclooct-2-yn-1-yl)ethenyl]-2,4,4,5-tetramethylhex-5-en-2-amine.

Molecular Properties

Compound NameN-[1-(1-fluorocyclooct-2-yn-1-yl)ethenyl]-2,4,4,5-tetramethylhex-5-en-2-amine
PubChem CID174271500
Molecular FormulaC20H32FN
Molecular Weight305.48 g/mol
Exact Mass305.25
IUPAC NameN-[1-(1-fluorocyclooct-2-yn-1-yl)ethenyl]-2,4,4,5-tetramethylhex-5-en-2-amine
SMILESC=C(C)C(C)(C)CC(C)(C)NC(=C)C1(F)C#CCCCCC1
InChIInChI=1S/C20H32FN/c1-16(2)18(4,5)15-19(6,7)22-17(3)20(21)13-11-9-8-10-12-14-20/h22H,1,3,8-11,13,15H2,2,4-7H3
InChIKeyFFLGETGGXOFWTJ-UHFFFAOYSA-N
XLogP5.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.48
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-fluorocyclooct-2-yn-1-yl)ethenyl]-2,4,4,5-tetramethylhex-5-en-2-amine?
The IUPAC name of N-[1-(1-fluorocyclooct-2-yn-1-yl)ethenyl]-2,4,4,5-tetramethylhex-5-en-2-amine (CID 174271500) is N-[1-(1-fluorocyclooct-2-yn-1-yl)ethenyl]-2,4,4,5-tetramethylhex-5-en-2-amine.
What is the SMILES notation for N-[1-(1-fluorocyclooct-2-yn-1-yl)ethenyl]-2,4,4,5-tetramethylhex-5-en-2-amine?
The canonical SMILES for N-[1-(1-fluorocyclooct-2-yn-1-yl)ethenyl]-2,4,4,5-tetramethylhex-5-en-2-amine is C=C(C)C(C)(C)CC(C)(C)NC(=C)C1(F)C#CCCCCC1.
What is the InChIKey of N-[1-(1-fluorocyclooct-2-yn-1-yl)ethenyl]-2,4,4,5-tetramethylhex-5-en-2-amine?
The InChIKey is FFLGETGGXOFWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32FN/c1-16(2)18(4,5)15-19(6,7)22-17(3)20(21)13-11-9-8-10-12-14-20/h22H,1,3,8-11,13,15H2,2,4-7H3.
What are the key properties of N-[1-(1-fluorocyclooct-2-yn-1-yl)ethenyl]-2,4,4,5-tetramethylhex-5-en-2-amine?
N-[1-(1-fluorocyclooct-2-yn-1-yl)ethenyl]-2,4,4,5-tetramethylhex-5-en-2-amine has a molecular weight of 305.48 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-fluorocyclooct-2-yn-1-yl)ethenyl]-2,4,4,5-tetramethylhex-5-en-2-amine is sourced from PubChem (CID 174271500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).