4-[3-(1,3-dioxolan-2-yl)propanoyl]-2-fluorobenzonitrile

C13H12FNO3 — CID 25051410

IUPAC4-[3-(1,3-dioxolan-2-yl)propanoyl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(C(=O)CCC2OCCO2)cc1F
InChIInChI=1S/C13H12FNO3/c14-11-7-9(1-2-10(11)8-15)12(16)3-4-13-17-5-6-18-13/h1-2,7,13H,3-6H2
InChIKeyZZBRVHQBJNNGGL-UHFFFAOYSA-N
MW249.24 g/mol
LogP2.03
Rot. Bonds4

About 4-[3-(1,3-dioxolan-2-yl)propanoyl]-2-fluorobenzonitrile

4-[3-(1,3-dioxolan-2-yl)propanoyl]-2-fluorobenzonitrile (PubChem CID 25051410) has the molecular formula C13H12FNO3 and a molecular weight of 249.24 g/mol. Its IUPAC name is 4-[3-(1,3-dioxolan-2-yl)propanoyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[3-(1,3-dioxolan-2-yl)propanoyl]-2-fluorobenzonitrile
PubChem CID25051410
Molecular FormulaC13H12FNO3
Molecular Weight249.24 g/mol
Exact Mass249.08
IUPAC Name4-[3-(1,3-dioxolan-2-yl)propanoyl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(C(=O)CCC2OCCO2)cc1F
InChIInChI=1S/C13H12FNO3/c14-11-7-9(1-2-10(11)8-15)12(16)3-4-13-17-5-6-18-13/h1-2,7,13H,3-6H2
InChIKeyZZBRVHQBJNNGGL-UHFFFAOYSA-N
XLogP2.03
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,3-dioxolan-2-yl)propanoyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[3-(1,3-dioxolan-2-yl)propanoyl]-2-fluorobenzonitrile (CID 25051410) is 4-[3-(1,3-dioxolan-2-yl)propanoyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[3-(1,3-dioxolan-2-yl)propanoyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[3-(1,3-dioxolan-2-yl)propanoyl]-2-fluorobenzonitrile is N#Cc1ccc(C(=O)CCC2OCCO2)cc1F.
What is the InChIKey of 4-[3-(1,3-dioxolan-2-yl)propanoyl]-2-fluorobenzonitrile?
The InChIKey is ZZBRVHQBJNNGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO3/c14-11-7-9(1-2-10(11)8-15)12(16)3-4-13-17-5-6-18-13/h1-2,7,13H,3-6H2.
What are the key properties of 4-[3-(1,3-dioxolan-2-yl)propanoyl]-2-fluorobenzonitrile?
4-[3-(1,3-dioxolan-2-yl)propanoyl]-2-fluorobenzonitrile has a molecular weight of 249.24 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,3-dioxolan-2-yl)propanoyl]-2-fluorobenzonitrile is sourced from PubChem (CID 25051410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).