4-fluoro-3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)benzonitrile

C14H16FNO2 — CID 146034973

IUPAC4-fluoro-3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)benzonitrile
SMILESCC1(C)OC(c2cc(C#N)ccc2F)OC1(C)C
InChIInChI=1S/C14H16FNO2/c1-13(2)14(3,4)18-12(17-13)10-7-9(8-16)5-6-11(10)15/h5-7,12H,1-4H3
InChIKeyPLRWASZGMRXVDQ-UHFFFAOYSA-N
MW249.28 g/mol
LogP3.30
Rot. Bonds1

About 4-fluoro-3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)benzonitrile

4-fluoro-3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)benzonitrile (PubChem CID 146034973) has the molecular formula C14H16FNO2 and a molecular weight of 249.28 g/mol. Its IUPAC name is 4-fluoro-3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)benzonitrile
PubChem CID146034973
Molecular FormulaC14H16FNO2
Molecular Weight249.28 g/mol
Exact Mass249.12
IUPAC Name4-fluoro-3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)benzonitrile
SMILESCC1(C)OC(c2cc(C#N)ccc2F)OC1(C)C
InChIInChI=1S/C14H16FNO2/c1-13(2)14(3,4)18-12(17-13)10-7-9(8-16)5-6-11(10)15/h5-7,12H,1-4H3
InChIKeyPLRWASZGMRXVDQ-UHFFFAOYSA-N
XLogP3.30
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)benzonitrile?
The IUPAC name of 4-fluoro-3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)benzonitrile (CID 146034973) is 4-fluoro-3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)benzonitrile.
What is the SMILES notation for 4-fluoro-3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)benzonitrile?
The canonical SMILES for 4-fluoro-3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)benzonitrile is CC1(C)OC(c2cc(C#N)ccc2F)OC1(C)C.
What is the InChIKey of 4-fluoro-3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)benzonitrile?
The InChIKey is PLRWASZGMRXVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO2/c1-13(2)14(3,4)18-12(17-13)10-7-9(8-16)5-6-11(10)15/h5-7,12H,1-4H3.
What are the key properties of 4-fluoro-3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)benzonitrile?
4-fluoro-3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)benzonitrile has a molecular weight of 249.28 g/mol, XLogP of 3.30, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)benzonitrile is sourced from PubChem (CID 146034973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).