2-fluoro-4-[4-[5-[(E)-pent-1-enyl]-1,3-dioxan-2-yl]cyclohexyl]benzonitrile

C22H28FNO2 — CID 19386548

IUPAC2-fluoro-4-[4-[5-[(E)-pent-1-enyl]-1,3-dioxan-2-yl]cyclohexyl]benzonitrile
SMILESCCC/C=C/C1COC(C2CCC(c3ccc(C#N)c(F)c3)CC2)OC1
InChIInChI=1S/C22H28FNO2/c1-2-3-4-5-16-14-25-22(26-15-16)18-8-6-17(7-9-18)19-10-11-20(13-24)21(23)12-19/h4-5,10-12,16-18,22H,2-3,6-9,14-15H2,1H3/b5-4+
InChIKeyZEZXGWCNEZLPFR-SNAWJCMRSA-N
MW357.47 g/mol
LogP5.32
Rot. Bonds5

About 2-fluoro-4-[4-[5-[(E)-pent-1-enyl]-1,3-dioxan-2-yl]cyclohexyl]benzonitrile

2-fluoro-4-[4-[5-[(E)-pent-1-enyl]-1,3-dioxan-2-yl]cyclohexyl]benzonitrile (PubChem CID 19386548) has the molecular formula C22H28FNO2 and a molecular weight of 357.47 g/mol. Its IUPAC name is 2-fluoro-4-[4-[5-[(E)-pent-1-enyl]-1,3-dioxan-2-yl]cyclohexyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[4-[5-[(E)-pent-1-enyl]-1,3-dioxan-2-yl]cyclohexyl]benzonitrile
PubChem CID19386548
Molecular FormulaC22H28FNO2
Molecular Weight357.47 g/mol
Exact Mass357.21
IUPAC Name2-fluoro-4-[4-[5-[(E)-pent-1-enyl]-1,3-dioxan-2-yl]cyclohexyl]benzonitrile
SMILESCCC/C=C/C1COC(C2CCC(c3ccc(C#N)c(F)c3)CC2)OC1
InChIInChI=1S/C22H28FNO2/c1-2-3-4-5-16-14-25-22(26-15-16)18-8-6-17(7-9-18)19-10-11-20(13-24)21(23)12-19/h4-5,10-12,16-18,22H,2-3,6-9,14-15H2,1H3/b5-4+
InChIKeyZEZXGWCNEZLPFR-SNAWJCMRSA-N
XLogP5.32
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.47
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-fluoro-4-[4-[5-[(E)-pent-1-enyl]-1,3-dioxan-2-yl]cyclohexyl]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

2-[4-(3,4-difluorophenyl)cyclohexyl]-5-pent-1-enyl-1,3-dioxane
CID 54191136
2-fluoro-4-(4-hex-1-enylcyclohexyl)benzonitrile
CID 54394190
2-fluoro-4-[4-[5-[(E)-hept-5-enyl]-1,3-dioxan-2-yl]cyclohexyl]benzonitrile
CID 19386551
2-fluoro-4-[4-[(E)-4-(4-methylcyclohexyl)but-3-enyl]cyclohexyl]benzonitrile
CID 139629319
2-[4-(4-chloro-3-fluorophenyl)cyclohexyl]-5-prop-1-enyl-1,3-dioxane
CID 54428874
2-fluoro-4-(4-fluorocyclohexyl)benzonitrile
CID 18344277
2-[4-[4-[2-(4-fluorophenyl)ethyl]cyclohexyl]cyclohexyl]-5-[(E)-pent-1-enyl]-1,3-dioxane
CID 18997894
2-[4-(3-fluoro-4-methylphenyl)cyclohexyl]-5-propyl-1,3-dioxane
CID 20656727
1,2-difluoro-4-[4-[4-[(E)-hept-1-enyl]cyclohexyl]cyclohexyl]benzene
CID 19779944
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-cyano-3-fluorophenyl) 4-(5-prop-1-enyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylate
CID 57096609
2-fluoro-4-[4-[(E)-4-fluorobut-2-enyl]cyclohexyl]benzonitrile
CID 67590309

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[4-[5-[(E)-pent-1-enyl]-1,3-dioxan-2-yl]cyclohexyl]benzonitrile?
The IUPAC name of 2-fluoro-4-[4-[5-[(E)-pent-1-enyl]-1,3-dioxan-2-yl]cyclohexyl]benzonitrile (CID 19386548) is 2-fluoro-4-[4-[5-[(E)-pent-1-enyl]-1,3-dioxan-2-yl]cyclohexyl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[4-[5-[(E)-pent-1-enyl]-1,3-dioxan-2-yl]cyclohexyl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[4-[5-[(E)-pent-1-enyl]-1,3-dioxan-2-yl]cyclohexyl]benzonitrile is CCC/C=C/C1COC(C2CCC(c3ccc(C#N)c(F)c3)CC2)OC1.
What is the InChIKey of 2-fluoro-4-[4-[5-[(E)-pent-1-enyl]-1,3-dioxan-2-yl]cyclohexyl]benzonitrile?
The InChIKey is ZEZXGWCNEZLPFR-SNAWJCMRSA-N. The full InChI is InChI=1S/C22H28FNO2/c1-2-3-4-5-16-14-25-22(26-15-16)18-8-6-17(7-9-18)19-10-11-20(13-24)21(23)12-19/h4-5,10-12,16-18,22H,2-3,6-9,14-15H2,1H3/b5-4+.
What are the key properties of 2-fluoro-4-[4-[5-[(E)-pent-1-enyl]-1,3-dioxan-2-yl]cyclohexyl]benzonitrile?
2-fluoro-4-[4-[5-[(E)-pent-1-enyl]-1,3-dioxan-2-yl]cyclohexyl]benzonitrile has a molecular weight of 357.47 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[4-[5-[(E)-pent-1-enyl]-1,3-dioxan-2-yl]cyclohexyl]benzonitrile is sourced from PubChem (CID 19386548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).