N-(2-ethyl-2-fluorobut-3-ynyl)-2,4-dimethylhex-5-yn-2-amine

C14H22FN — CID 135255587

IUPACN-(2-ethyl-2-fluorobut-3-ynyl)-2,4-dimethylhex-5-yn-2-amine
SMILESC#CC(C)CC(C)(C)NCC(F)(C#C)CC
InChIInChI=1S/C14H22FN/c1-7-12(4)10-13(5,6)16-11-14(15,8-2)9-3/h1-2,12,16H,9-11H2,3-6H3
InChIKeyOKBBYWLVUJNPIC-UHFFFAOYSA-N
MW223.33 g/mol
LogP2.77
Rot. Bonds6

About N-(2-ethyl-2-fluorobut-3-ynyl)-2,4-dimethylhex-5-yn-2-amine

N-(2-ethyl-2-fluorobut-3-ynyl)-2,4-dimethylhex-5-yn-2-amine (PubChem CID 135255587) has the molecular formula C14H22FN and a molecular weight of 223.33 g/mol. Its IUPAC name is N-(2-ethyl-2-fluorobut-3-ynyl)-2,4-dimethylhex-5-yn-2-amine.

Molecular Properties

Compound NameN-(2-ethyl-2-fluorobut-3-ynyl)-2,4-dimethylhex-5-yn-2-amine
PubChem CID135255587
Molecular FormulaC14H22FN
Molecular Weight223.33 g/mol
Exact Mass223.17
IUPAC NameN-(2-ethyl-2-fluorobut-3-ynyl)-2,4-dimethylhex-5-yn-2-amine
SMILESC#CC(C)CC(C)(C)NCC(F)(C#C)CC
InChIInChI=1S/C14H22FN/c1-7-12(4)10-13(5,6)16-11-14(15,8-2)9-3/h1-2,12,16H,9-11H2,3-6H3
InChIKeyOKBBYWLVUJNPIC-UHFFFAOYSA-N
XLogP2.77
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.33
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 N-(2-ethyl-2-fluorobut-3-ynyl)-2,4-dimethylhex-5-yn-2-amine?
The IUPAC name of N-(2-ethyl-2-fluorobut-3-ynyl)-2,4-dimethylhex-5-yn-2-amine (CID 135255587) is N-(2-ethyl-2-fluorobut-3-ynyl)-2,4-dimethylhex-5-yn-2-amine.
What is the SMILES notation for N-(2-ethyl-2-fluorobut-3-ynyl)-2,4-dimethylhex-5-yn-2-amine?
The canonical SMILES for N-(2-ethyl-2-fluorobut-3-ynyl)-2,4-dimethylhex-5-yn-2-amine is C#CC(C)CC(C)(C)NCC(F)(C#C)CC.
What is the InChIKey of N-(2-ethyl-2-fluorobut-3-ynyl)-2,4-dimethylhex-5-yn-2-amine?
The InChIKey is OKBBYWLVUJNPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN/c1-7-12(4)10-13(5,6)16-11-14(15,8-2)9-3/h1-2,12,16H,9-11H2,3-6H3.
What are the key properties of N-(2-ethyl-2-fluorobut-3-ynyl)-2,4-dimethylhex-5-yn-2-amine?
N-(2-ethyl-2-fluorobut-3-ynyl)-2,4-dimethylhex-5-yn-2-amine has a molecular weight of 223.33 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethyl-2-fluorobut-3-ynyl)-2,4-dimethylhex-5-yn-2-amine is sourced from PubChem (CID 135255587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).