3-but-3-ynyl-3-(1-fluoropropyl)diaziridine

C8H13FN2 — CID 146586336

IUPAC3-but-3-ynyl-3-(1-fluoropropyl)diaziridine
SMILESC#CCCC1(C(F)CC)NN1
InChIInChI=1S/C8H13FN2/c1-3-5-6-8(10-11-8)7(9)4-2/h1,7,10-11H,4-6H2,2H3
InChIKeyLOMNMRWDKUVFOE-UHFFFAOYSA-N
MW156.20 g/mol
LogP0.95
Rot. Bonds4

About 3-but-3-ynyl-3-(1-fluoropropyl)diaziridine

3-but-3-ynyl-3-(1-fluoropropyl)diaziridine (PubChem CID 146586336) has the molecular formula C8H13FN2 and a molecular weight of 156.20 g/mol. Its IUPAC name is 3-but-3-ynyl-3-(1-fluoropropyl)diaziridine.

Molecular Properties

Compound Name3-but-3-ynyl-3-(1-fluoropropyl)diaziridine
PubChem CID146586336
Molecular FormulaC8H13FN2
Molecular Weight156.20 g/mol
Exact Mass156.11
IUPAC Name3-but-3-ynyl-3-(1-fluoropropyl)diaziridine
SMILESC#CCCC1(C(F)CC)NN1
InChIInChI=1S/C8H13FN2/c1-3-5-6-8(10-11-8)7(9)4-2/h1,7,10-11H,4-6H2,2H3
InChIKeyLOMNMRWDKUVFOE-UHFFFAOYSA-N
XLogP0.95
TPSA43.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.20
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-but-3-ynyl-3-(1-fluoropropyl)diaziridine?
The IUPAC name of 3-but-3-ynyl-3-(1-fluoropropyl)diaziridine (CID 146586336) is 3-but-3-ynyl-3-(1-fluoropropyl)diaziridine.
What is the SMILES notation for 3-but-3-ynyl-3-(1-fluoropropyl)diaziridine?
The canonical SMILES for 3-but-3-ynyl-3-(1-fluoropropyl)diaziridine is C#CCCC1(C(F)CC)NN1.
What is the InChIKey of 3-but-3-ynyl-3-(1-fluoropropyl)diaziridine?
The InChIKey is LOMNMRWDKUVFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FN2/c1-3-5-6-8(10-11-8)7(9)4-2/h1,7,10-11H,4-6H2,2H3.
What are the key properties of 3-but-3-ynyl-3-(1-fluoropropyl)diaziridine?
3-but-3-ynyl-3-(1-fluoropropyl)diaziridine has a molecular weight of 156.20 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-ynyl-3-(1-fluoropropyl)diaziridine is sourced from PubChem (CID 146586336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).