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

C8H12F2N2 — CID 146583801

IUPAC3-(1-fluorobut-3-ynyl)-3-(1-fluoropropyl)diaziridine
SMILESC#CCC(F)C1(C(F)CC)NN1
InChIInChI=1S/C8H12F2N2/c1-3-5-7(10)8(11-12-8)6(9)4-2/h1,6-7,11-12H,4-5H2,2H3
InChIKeyVFPJTGVBGRDBTE-UHFFFAOYSA-N
MW174.19 g/mol
LogP0.90
Rot. Bonds4

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

3-(1-fluorobut-3-ynyl)-3-(1-fluoropropyl)diaziridine (PubChem CID 146583801) has the molecular formula C8H12F2N2 and a molecular weight of 174.19 g/mol. Its IUPAC name is 3-(1-fluorobut-3-ynyl)-3-(1-fluoropropyl)diaziridine.

Molecular Properties

Compound Name3-(1-fluorobut-3-ynyl)-3-(1-fluoropropyl)diaziridine
PubChem CID146583801
Molecular FormulaC8H12F2N2
Molecular Weight174.19 g/mol
Exact Mass174.10
IUPAC Name3-(1-fluorobut-3-ynyl)-3-(1-fluoropropyl)diaziridine
SMILESC#CCC(F)C1(C(F)CC)NN1
InChIInChI=1S/C8H12F2N2/c1-3-5-7(10)8(11-12-8)6(9)4-2/h1,6-7,11-12H,4-5H2,2H3
InChIKeyVFPJTGVBGRDBTE-UHFFFAOYSA-N
XLogP0.90
TPSA43.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.19
LogP ≤ 50.90
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-(1-fluorobut-3-ynyl)-3-(1-fluoropropyl)diaziridine?
The IUPAC name of 3-(1-fluorobut-3-ynyl)-3-(1-fluoropropyl)diaziridine (CID 146583801) is 3-(1-fluorobut-3-ynyl)-3-(1-fluoropropyl)diaziridine.
What is the SMILES notation for 3-(1-fluorobut-3-ynyl)-3-(1-fluoropropyl)diaziridine?
The canonical SMILES for 3-(1-fluorobut-3-ynyl)-3-(1-fluoropropyl)diaziridine is C#CCC(F)C1(C(F)CC)NN1.
What is the InChIKey of 3-(1-fluorobut-3-ynyl)-3-(1-fluoropropyl)diaziridine?
The InChIKey is VFPJTGVBGRDBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2N2/c1-3-5-7(10)8(11-12-8)6(9)4-2/h1,6-7,11-12H,4-5H2,2H3.
What are the key properties of 3-(1-fluorobut-3-ynyl)-3-(1-fluoropropyl)diaziridine?
3-(1-fluorobut-3-ynyl)-3-(1-fluoropropyl)diaziridine has a molecular weight of 174.19 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-fluorobut-3-ynyl)-3-(1-fluoropropyl)diaziridine is sourced from PubChem (CID 146583801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).