5-(5,5-diethyl-1,3-dioxan-2-yl)-2-fluorobenzonitrile

C15H18FNO2 — CID 11391391

IUPAC5-(5,5-diethyl-1,3-dioxan-2-yl)-2-fluorobenzonitrile
SMILESCCC1(CC)COC(c2ccc(F)c(C#N)c2)OC1
InChIInChI=1S/C15H18FNO2/c1-3-15(4-2)9-18-14(19-10-15)11-5-6-13(16)12(7-11)8-17/h5-7,14H,3-4,9-10H2,1-2H3
InChIKeyKRIXHPHSQAZTRK-UHFFFAOYSA-N
MW263.31 g/mol
LogP3.55
Rot. Bonds3

About 5-(5,5-diethyl-1,3-dioxan-2-yl)-2-fluorobenzonitrile

5-(5,5-diethyl-1,3-dioxan-2-yl)-2-fluorobenzonitrile (PubChem CID 11391391) has the molecular formula C15H18FNO2 and a molecular weight of 263.31 g/mol. Its IUPAC name is 5-(5,5-diethyl-1,3-dioxan-2-yl)-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-(5,5-diethyl-1,3-dioxan-2-yl)-2-fluorobenzonitrile
PubChem CID11391391
Molecular FormulaC15H18FNO2
Molecular Weight263.31 g/mol
Exact Mass263.13
IUPAC Name5-(5,5-diethyl-1,3-dioxan-2-yl)-2-fluorobenzonitrile
SMILESCCC1(CC)COC(c2ccc(F)c(C#N)c2)OC1
InChIInChI=1S/C15H18FNO2/c1-3-15(4-2)9-18-14(19-10-15)11-5-6-13(16)12(7-11)8-17/h5-7,14H,3-4,9-10H2,1-2H3
InChIKeyKRIXHPHSQAZTRK-UHFFFAOYSA-N
XLogP3.55
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(5,5-diethyl-1,3-dioxan-2-yl)-2-fluorobenzonitrile?
The IUPAC name of 5-(5,5-diethyl-1,3-dioxan-2-yl)-2-fluorobenzonitrile (CID 11391391) is 5-(5,5-diethyl-1,3-dioxan-2-yl)-2-fluorobenzonitrile.
What is the SMILES notation for 5-(5,5-diethyl-1,3-dioxan-2-yl)-2-fluorobenzonitrile?
The canonical SMILES for 5-(5,5-diethyl-1,3-dioxan-2-yl)-2-fluorobenzonitrile is CCC1(CC)COC(c2ccc(F)c(C#N)c2)OC1.
What is the InChIKey of 5-(5,5-diethyl-1,3-dioxan-2-yl)-2-fluorobenzonitrile?
The InChIKey is KRIXHPHSQAZTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO2/c1-3-15(4-2)9-18-14(19-10-15)11-5-6-13(16)12(7-11)8-17/h5-7,14H,3-4,9-10H2,1-2H3.
What are the key properties of 5-(5,5-diethyl-1,3-dioxan-2-yl)-2-fluorobenzonitrile?
5-(5,5-diethyl-1,3-dioxan-2-yl)-2-fluorobenzonitrile has a molecular weight of 263.31 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5,5-diethyl-1,3-dioxan-2-yl)-2-fluorobenzonitrile is sourced from PubChem (CID 11391391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).