4-[5-(1,3-dioxan-2-yl)-3-pyridinyl]-2-fluorobenzonitrile

C16H13FN2O2 — CID 135293563

IUPAC4-[5-(1,3-dioxan-2-yl)-3-pyridinyl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2cncc(C3OCCCO3)c2)cc1F
InChIInChI=1S/C16H13FN2O2/c17-15-7-11(2-3-12(15)8-18)13-6-14(10-19-9-13)16-20-4-1-5-21-16/h2-3,6-7,9-10,16H,1,4-5H2
InChIKeyUPPHINBJQBBMJP-UHFFFAOYSA-N
MW284.29 g/mol
LogP3.19
Rot. Bonds2

About 4-[5-(1,3-dioxan-2-yl)-3-pyridinyl]-2-fluorobenzonitrile

4-[5-(1,3-dioxan-2-yl)-3-pyridinyl]-2-fluorobenzonitrile (PubChem CID 135293563) has the molecular formula C16H13FN2O2 and a molecular weight of 284.29 g/mol. Its IUPAC name is 4-[5-(1,3-dioxan-2-yl)-3-pyridinyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-(1,3-dioxan-2-yl)-3-pyridinyl]-2-fluorobenzonitrile
PubChem CID135293563
Molecular FormulaC16H13FN2O2
Molecular Weight284.29 g/mol
Exact Mass284.10
IUPAC Name4-[5-(1,3-dioxan-2-yl)-3-pyridinyl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2cncc(C3OCCCO3)c2)cc1F
InChIInChI=1S/C16H13FN2O2/c17-15-7-11(2-3-12(15)8-18)13-6-14(10-19-9-13)16-20-4-1-5-21-16/h2-3,6-7,9-10,16H,1,4-5H2
InChIKeyUPPHINBJQBBMJP-UHFFFAOYSA-N
XLogP3.19
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(1,3-dioxan-2-yl)-3-pyridinyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-(1,3-dioxan-2-yl)-3-pyridinyl]-2-fluorobenzonitrile (CID 135293563) is 4-[5-(1,3-dioxan-2-yl)-3-pyridinyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-(1,3-dioxan-2-yl)-3-pyridinyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-(1,3-dioxan-2-yl)-3-pyridinyl]-2-fluorobenzonitrile is N#Cc1ccc(-c2cncc(C3OCCCO3)c2)cc1F.
What is the InChIKey of 4-[5-(1,3-dioxan-2-yl)-3-pyridinyl]-2-fluorobenzonitrile?
The InChIKey is UPPHINBJQBBMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O2/c17-15-7-11(2-3-12(15)8-18)13-6-14(10-19-9-13)16-20-4-1-5-21-16/h2-3,6-7,9-10,16H,1,4-5H2.
What are the key properties of 4-[5-(1,3-dioxan-2-yl)-3-pyridinyl]-2-fluorobenzonitrile?
4-[5-(1,3-dioxan-2-yl)-3-pyridinyl]-2-fluorobenzonitrile has a molecular weight of 284.29 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1,3-dioxan-2-yl)-3-pyridinyl]-2-fluorobenzonitrile is sourced from PubChem (CID 135293563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).