2-fluoro-4-[5-(2-methyl-1,3-dioxolan-2-yl)-3-pyridinyl]benzonitrile

C16H13FN2O2 — CID 135293568

IUPAC2-fluoro-4-[5-(2-methyl-1,3-dioxolan-2-yl)-3-pyridinyl]benzonitrile
SMILESCC1(c2cncc(-c3ccc(C#N)c(F)c3)c2)OCCO1
InChIInChI=1S/C16H13FN2O2/c1-16(20-4-5-21-16)14-6-13(9-19-10-14)11-2-3-12(8-18)15(17)7-11/h2-3,6-7,9-10H,4-5H2,1H3
InChIKeyCBHSNRNLBRMIEA-UHFFFAOYSA-N
MW284.29 g/mol
LogP2.98
Rot. Bonds2

About 2-fluoro-4-[5-(2-methyl-1,3-dioxolan-2-yl)-3-pyridinyl]benzonitrile

2-fluoro-4-[5-(2-methyl-1,3-dioxolan-2-yl)-3-pyridinyl]benzonitrile (PubChem CID 135293568) has the molecular formula C16H13FN2O2 and a molecular weight of 284.29 g/mol. Its IUPAC name is 2-fluoro-4-[5-(2-methyl-1,3-dioxolan-2-yl)-3-pyridinyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[5-(2-methyl-1,3-dioxolan-2-yl)-3-pyridinyl]benzonitrile
PubChem CID135293568
Molecular FormulaC16H13FN2O2
Molecular Weight284.29 g/mol
Exact Mass284.10
IUPAC Name2-fluoro-4-[5-(2-methyl-1,3-dioxolan-2-yl)-3-pyridinyl]benzonitrile
SMILESCC1(c2cncc(-c3ccc(C#N)c(F)c3)c2)OCCO1
InChIInChI=1S/C16H13FN2O2/c1-16(20-4-5-21-16)14-6-13(9-19-10-14)11-2-3-12(8-18)15(17)7-11/h2-3,6-7,9-10H,4-5H2,1H3
InChIKeyCBHSNRNLBRMIEA-UHFFFAOYSA-N
XLogP2.98
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 ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[5-(2-methyl-1,3-dioxolan-2-yl)-3-pyridinyl]benzonitrile?
The IUPAC name of 2-fluoro-4-[5-(2-methyl-1,3-dioxolan-2-yl)-3-pyridinyl]benzonitrile (CID 135293568) is 2-fluoro-4-[5-(2-methyl-1,3-dioxolan-2-yl)-3-pyridinyl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[5-(2-methyl-1,3-dioxolan-2-yl)-3-pyridinyl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[5-(2-methyl-1,3-dioxolan-2-yl)-3-pyridinyl]benzonitrile is CC1(c2cncc(-c3ccc(C#N)c(F)c3)c2)OCCO1.
What is the InChIKey of 2-fluoro-4-[5-(2-methyl-1,3-dioxolan-2-yl)-3-pyridinyl]benzonitrile?
The InChIKey is CBHSNRNLBRMIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O2/c1-16(20-4-5-21-16)14-6-13(9-19-10-14)11-2-3-12(8-18)15(17)7-11/h2-3,6-7,9-10H,4-5H2,1H3.
What are the key properties of 2-fluoro-4-[5-(2-methyl-1,3-dioxolan-2-yl)-3-pyridinyl]benzonitrile?
2-fluoro-4-[5-(2-methyl-1,3-dioxolan-2-yl)-3-pyridinyl]benzonitrile has a molecular weight of 284.29 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[5-(2-methyl-1,3-dioxolan-2-yl)-3-pyridinyl]benzonitrile is sourced from PubChem (CID 135293568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).