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

C16H12FNO2 — CID 177433764

IUPAC4-[4-(1,3-dioxolan-2-yl)phenyl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2ccc(C3OCCO3)cc2)cc1F
InChIInChI=1S/C16H12FNO2/c17-15-9-13(5-6-14(15)10-18)11-1-3-12(4-2-11)16-19-7-8-20-16/h1-6,9,16H,7-8H2
InChIKeyUYHGBOFYUYMLMX-UHFFFAOYSA-N
MW269.28 g/mol
LogP3.41
Rot. Bonds2

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

4-[4-(1,3-dioxolan-2-yl)phenyl]-2-fluorobenzonitrile (PubChem CID 177433764) has the molecular formula C16H12FNO2 and a molecular weight of 269.28 g/mol. Its IUPAC name is 4-[4-(1,3-dioxolan-2-yl)phenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[4-(1,3-dioxolan-2-yl)phenyl]-2-fluorobenzonitrile
PubChem CID177433764
Molecular FormulaC16H12FNO2
Molecular Weight269.28 g/mol
Exact Mass269.09
IUPAC Name4-[4-(1,3-dioxolan-2-yl)phenyl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2ccc(C3OCCO3)cc2)cc1F
InChIInChI=1S/C16H12FNO2/c17-15-9-13(5-6-14(15)10-18)11-1-3-12(4-2-11)16-19-7-8-20-16/h1-6,9,16H,7-8H2
InChIKeyUYHGBOFYUYMLMX-UHFFFAOYSA-N
XLogP3.41
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(5-Pentyl-1,3-dioxan-2-yl)benzonitrile
CID 543324
4-(1,3-Dioxolan-2-yl)benzonitrile
CID 2778428
4-(5-Heptyl-1,3-dioxan-2-yl)benzonitrile
CID 11970632
4-(2-Methyl-1,3-dioxolan-2-yl)benzonitrile
CID 599929
2-[1,1'-Biphenyl]-4-yl-2-vinyl-1,3-dioxolane
CID 383347
5-(1,3-Dioxan-2-yl)-2-fluorobenzonitrile
CID 66545211
2-[4-[2-(2,3,4,5,6-Pentafluorophenyl)ethynyl]phenyl]-1,3-dioxolane
CID 135063925
4-[5-(1,3-Dioxan-2-yl)-2-fluorophenyl]benzonitrile
CID 166447444
(Z)-3-(4-(1,3-dioxolan-2-yl)-2,3-difluorostyryl)-4-bromobenzonitrile
CID 167713792
2-[2-[2-(2,3,4,5-Tetrafluorophenyl)ethenyl]phenyl]-1,3-dioxolane
CID 172880348
Lfyvtvqgnooqjp-uhfffaoysa-
CID 10536018
4-(2-Oxo-1,3-dioxolan-4-yl)benzonitrile
CID 21602415

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-dioxolan-2-yl)phenyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[4-(1,3-dioxolan-2-yl)phenyl]-2-fluorobenzonitrile (CID 177433764) is 4-[4-(1,3-dioxolan-2-yl)phenyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[4-(1,3-dioxolan-2-yl)phenyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[4-(1,3-dioxolan-2-yl)phenyl]-2-fluorobenzonitrile is N#Cc1ccc(-c2ccc(C3OCCO3)cc2)cc1F.
What is the InChIKey of 4-[4-(1,3-dioxolan-2-yl)phenyl]-2-fluorobenzonitrile?
The InChIKey is UYHGBOFYUYMLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO2/c17-15-9-13(5-6-14(15)10-18)11-1-3-12(4-2-11)16-19-7-8-20-16/h1-6,9,16H,7-8H2.
What are the key properties of 4-[4-(1,3-dioxolan-2-yl)phenyl]-2-fluorobenzonitrile?
4-[4-(1,3-dioxolan-2-yl)phenyl]-2-fluorobenzonitrile has a molecular weight of 269.28 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-dioxolan-2-yl)phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 177433764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).