4-[5-(1,3-dioxan-2-yl)-2-fluorophenyl]benzonitrile

C17H14FNO2 — CID 166447444

IUPAC4-[5-(1,3-dioxan-2-yl)-2-fluorophenyl]benzonitrile
SMILESN#Cc1ccc(-c2cc(C3OCCCO3)ccc2F)cc1
InChIInChI=1S/C17H14FNO2/c18-16-7-6-14(17-20-8-1-9-21-17)10-15(16)13-4-2-12(11-19)3-5-13/h2-7,10,17H,1,8-9H2
InChIKeyYAQBZYGSHNWVGA-UHFFFAOYSA-N
MW283.30 g/mol
LogP3.80
Rot. Bonds2

About 4-[5-(1,3-dioxan-2-yl)-2-fluorophenyl]benzonitrile

4-[5-(1,3-dioxan-2-yl)-2-fluorophenyl]benzonitrile (PubChem CID 166447444) has the molecular formula C17H14FNO2 and a molecular weight of 283.30 g/mol. Its IUPAC name is 4-[5-(1,3-dioxan-2-yl)-2-fluorophenyl]benzonitrile.

Molecular Properties

Compound Name4-[5-(1,3-dioxan-2-yl)-2-fluorophenyl]benzonitrile
PubChem CID166447444
Molecular FormulaC17H14FNO2
Molecular Weight283.30 g/mol
Exact Mass283.10
IUPAC Name4-[5-(1,3-dioxan-2-yl)-2-fluorophenyl]benzonitrile
SMILESN#Cc1ccc(-c2cc(C3OCCCO3)ccc2F)cc1
InChIInChI=1S/C17H14FNO2/c18-16-7-6-14(17-20-8-1-9-21-17)10-15(16)13-4-2-12(11-19)3-5-13/h2-7,10,17H,1,8-9H2
InChIKeyYAQBZYGSHNWVGA-UHFFFAOYSA-N
XLogP3.80
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(5-Propyl-1,3-dioxan-2-yl)benzonitrile
CID 173265
4-(5-Pentyl-1,3-dioxan-2-yl)benzonitrile
CID 543324
4-(5-Butyl-1,3-dioxan-2-yl)benzonitrile
CID 543680
Orthobenzoic acid, p-cyano-, cyclic ester with 2-cyclohexyl-2-(hydroxymethyl)-1,3-propanediol
CID 175737
4-(5-Heptyl-1,3-dioxan-2-yl)benzonitrile
CID 11970632
5-(1,3-Dioxan-2-yl)-2-fluorobenzonitrile
CID 66545211
3-(5,5-Dimethyl-1,3-dioxan-2-yl)benzonitrile
CID 919688
4-(5-But-3-enyl-1,3-dioxan-2-yl)benzonitrile
CID 1715560
4-[4-(1,3-Dioxolan-2-yl)phenyl]-2-fluorobenzonitrile
CID 177433764
5-(5,5-Diethyl-1,3-dioxan-2-yl)-2-fluorobenzenecarbonitrile
CID 11391391
4-(5-Hexyl-1,3-dioxan-2-yl)benzonitrile
CID 11970631
4-(5-Ethyl-1,3-dioxan-2-yl)benzonitrile
CID 11970867

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1,3-dioxan-2-yl)-2-fluorophenyl]benzonitrile?
The IUPAC name of 4-[5-(1,3-dioxan-2-yl)-2-fluorophenyl]benzonitrile (CID 166447444) is 4-[5-(1,3-dioxan-2-yl)-2-fluorophenyl]benzonitrile.
What is the SMILES notation for 4-[5-(1,3-dioxan-2-yl)-2-fluorophenyl]benzonitrile?
The canonical SMILES for 4-[5-(1,3-dioxan-2-yl)-2-fluorophenyl]benzonitrile is N#Cc1ccc(-c2cc(C3OCCCO3)ccc2F)cc1.
What is the InChIKey of 4-[5-(1,3-dioxan-2-yl)-2-fluorophenyl]benzonitrile?
The InChIKey is YAQBZYGSHNWVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO2/c18-16-7-6-14(17-20-8-1-9-21-17)10-15(16)13-4-2-12(11-19)3-5-13/h2-7,10,17H,1,8-9H2.
What are the key properties of 4-[5-(1,3-dioxan-2-yl)-2-fluorophenyl]benzonitrile?
4-[5-(1,3-dioxan-2-yl)-2-fluorophenyl]benzonitrile has a molecular weight of 283.30 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1,3-dioxan-2-yl)-2-fluorophenyl]benzonitrile is sourced from PubChem (CID 166447444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).