2-fluoro-4-(4-heptyl-1,3-dioxan-2-yl)benzonitrile

C18H24FNO2 — CID 23041388

IUPAC2-fluoro-4-(4-heptyl-1,3-dioxan-2-yl)benzonitrile
SMILESCCCCCCCC1CCOC(c2ccc(C#N)c(F)c2)O1
InChIInChI=1S/C18H24FNO2/c1-2-3-4-5-6-7-16-10-11-21-18(22-16)14-8-9-15(13-20)17(19)12-14/h8-9,12,16,18H,2-7,10-11H2,1H3
InChIKeyAVDGGYVPSCLGHJ-UHFFFAOYSA-N
MW305.39 g/mol
LogP4.86
Rot. Bonds7

About 2-fluoro-4-(4-heptyl-1,3-dioxan-2-yl)benzonitrile

2-fluoro-4-(4-heptyl-1,3-dioxan-2-yl)benzonitrile (PubChem CID 23041388) has the molecular formula C18H24FNO2 and a molecular weight of 305.39 g/mol. Its IUPAC name is 2-fluoro-4-(4-heptyl-1,3-dioxan-2-yl)benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-(4-heptyl-1,3-dioxan-2-yl)benzonitrile
PubChem CID23041388
Molecular FormulaC18H24FNO2
Molecular Weight305.39 g/mol
Exact Mass305.18
IUPAC Name2-fluoro-4-(4-heptyl-1,3-dioxan-2-yl)benzonitrile
SMILESCCCCCCCC1CCOC(c2ccc(C#N)c(F)c2)O1
InChIInChI=1S/C18H24FNO2/c1-2-3-4-5-6-7-16-10-11-21-18(22-16)14-8-9-15(13-20)17(19)12-14/h8-9,12,16,18H,2-7,10-11H2,1H3
InChIKeyAVDGGYVPSCLGHJ-UHFFFAOYSA-N
XLogP4.86
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.39
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-fluoro-4-(4-heptyl-1,3-dioxan-2-yl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-pentyl-1,3-dioxan-2-yl)benzonitrile
CID 23041541
4-heptyl-2-(4-pentylphenyl)-1,3-dioxane
CID 23041428
4-pentyl-2-(4-pentylphenyl)-1,3-dioxane
CID 23041374
4-heptyl-2-(4-methoxyphenyl)-1,3-dioxane
CID 23041057
2-(4-butoxyphenyl)-4-pentyl-1,3-dioxane
CID 23041609
2-fluoro-4-(9-heptyl-6-silaspiro[5.5]undecan-3-yl)benzonitrile
CID 139675581
4-[(2R,4aR,6R,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-fluorobenzonitrile
CID 20809571
2-fluoro-4-(5-hexyl-2-oxo-1,3-oxazolidin-3-yl)benzonitrile
CID 59580233
2-(4-butylphenyl)-4-propyl-1,3-dioxane
CID 23041362
4-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-2-fluorobenzonitrile
CID 67894337
4-[(2R,4aR,6R,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-fluorobenzonitrile
CID 20809567
4-(1,3-dioxolan-2-yl)-2-methylbenzonitrile
CID 90356175

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(4-heptyl-1,3-dioxan-2-yl)benzonitrile?
The IUPAC name of 2-fluoro-4-(4-heptyl-1,3-dioxan-2-yl)benzonitrile (CID 23041388) is 2-fluoro-4-(4-heptyl-1,3-dioxan-2-yl)benzonitrile.
What is the SMILES notation for 2-fluoro-4-(4-heptyl-1,3-dioxan-2-yl)benzonitrile?
The canonical SMILES for 2-fluoro-4-(4-heptyl-1,3-dioxan-2-yl)benzonitrile is CCCCCCCC1CCOC(c2ccc(C#N)c(F)c2)O1.
What is the InChIKey of 2-fluoro-4-(4-heptyl-1,3-dioxan-2-yl)benzonitrile?
The InChIKey is AVDGGYVPSCLGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FNO2/c1-2-3-4-5-6-7-16-10-11-21-18(22-16)14-8-9-15(13-20)17(19)12-14/h8-9,12,16,18H,2-7,10-11H2,1H3.
What are the key properties of 2-fluoro-4-(4-heptyl-1,3-dioxan-2-yl)benzonitrile?
2-fluoro-4-(4-heptyl-1,3-dioxan-2-yl)benzonitrile has a molecular weight of 305.39 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(4-heptyl-1,3-dioxan-2-yl)benzonitrile is sourced from PubChem (CID 23041388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).