4-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy]-2-fluorobenzonitrile

C14H12FN3O — CID 166417057

IUPAC4-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy]-2-fluorobenzonitrile
SMILESC#CCCC1(CCOc2ccc(C#N)c(F)c2)N=N1
InChIInChI=1S/C14H12FN3O/c1-2-3-6-14(17-18-14)7-8-19-12-5-4-11(10-16)13(15)9-12/h1,4-5,9H,3,6-8H2
InChIKeyPTJYTQOEBVWMJN-UHFFFAOYSA-N
MW257.27 g/mol
LogP3.04
Rot. Bonds6

About 4-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy]-2-fluorobenzonitrile

4-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy]-2-fluorobenzonitrile (PubChem CID 166417057) has the molecular formula C14H12FN3O and a molecular weight of 257.27 g/mol. Its IUPAC name is 4-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy]-2-fluorobenzonitrile
PubChem CID166417057
Molecular FormulaC14H12FN3O
Molecular Weight257.27 g/mol
Exact Mass257.10
IUPAC Name4-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy]-2-fluorobenzonitrile
SMILESC#CCCC1(CCOc2ccc(C#N)c(F)c2)N=N1
InChIInChI=1S/C14H12FN3O/c1-2-3-6-14(17-18-14)7-8-19-12-5-4-11(10-16)13(15)9-12/h1,4-5,9H,3,6-8H2
InChIKeyPTJYTQOEBVWMJN-UHFFFAOYSA-N
XLogP3.04
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy]-2-fluorobenzonitrile (CID 166417057) is 4-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy]-2-fluorobenzonitrile is C#CCCC1(CCOc2ccc(C#N)c(F)c2)N=N1.
What is the InChIKey of 4-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy]-2-fluorobenzonitrile?
The InChIKey is PTJYTQOEBVWMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O/c1-2-3-6-14(17-18-14)7-8-19-12-5-4-11(10-16)13(15)9-12/h1,4-5,9H,3,6-8H2.
What are the key properties of 4-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy]-2-fluorobenzonitrile?
4-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy]-2-fluorobenzonitrile has a molecular weight of 257.27 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy]-2-fluorobenzonitrile is sourced from PubChem (CID 166417057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).