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

C24H32FNO2 — CID 19386551

IUPAC2-fluoro-4-[4-[5-[(E)-hept-5-enyl]-1,3-dioxan-2-yl]cyclohexyl]benzonitrile
SMILESC/C=C/CCCCC1COC(C2CCC(c3ccc(C#N)c(F)c3)CC2)OC1
InChIInChI=1S/C24H32FNO2/c1-2-3-4-5-6-7-18-16-27-24(28-17-18)20-10-8-19(9-11-20)21-12-13-22(15-26)23(25)14-21/h2-3,12-14,18-20,24H,4-11,16-17H2,1H3/b3-2+
InChIKeyJLVAICRCQALQAU-NSCUHMNNSA-N
MW385.52 g/mol
LogP6.10
Rot. Bonds7

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

2-fluoro-4-[4-[5-[(E)-hept-5-enyl]-1,3-dioxan-2-yl]cyclohexyl]benzonitrile (PubChem CID 19386551) has the molecular formula C24H32FNO2 and a molecular weight of 385.52 g/mol. Its IUPAC name is 2-fluoro-4-[4-[5-[(E)-hept-5-enyl]-1,3-dioxan-2-yl]cyclohexyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[4-[5-[(E)-hept-5-enyl]-1,3-dioxan-2-yl]cyclohexyl]benzonitrile
PubChem CID19386551
Molecular FormulaC24H32FNO2
Molecular Weight385.52 g/mol
Exact Mass385.24
IUPAC Name2-fluoro-4-[4-[5-[(E)-hept-5-enyl]-1,3-dioxan-2-yl]cyclohexyl]benzonitrile
SMILESC/C=C/CCCCC1COC(C2CCC(c3ccc(C#N)c(F)c3)CC2)OC1
InChIInChI=1S/C24H32FNO2/c1-2-3-4-5-6-7-18-16-27-24(28-17-18)20-10-8-19(9-11-20)21-12-13-22(15-26)23(25)14-21/h2-3,12-14,18-20,24H,4-11,16-17H2,1H3/b3-2+
InChIKeyJLVAICRCQALQAU-NSCUHMNNSA-N
XLogP6.10
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.52
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-[4-[5-[(E)-pent-1-enyl]-1,3-dioxan-2-yl]cyclohexyl]benzonitrile
CID 19386548
5-[(E)-but-2-enyl]-2-[4-(3,4-difluorophenyl)cyclohexyl]-1,3-dioxane
CID 67741105
2-fluoro-4-(4-hept-6-enylcyclohexyl)benzonitrile
CID 21292386
2-fluoro-4-[2-fluoro-4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]phenyl]benzonitrile
CID 139870646
2-fluoro-4-[4-[4-(4-prop-2-enylcyclohexyl)butyl]cyclohexyl]benzonitrile
CID 67748222
2-fluoro-4-(4-hex-1-enylcyclohexyl)benzonitrile
CID 54394190
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-[4-(3-fluoro-4-methylphenyl)cyclohexyl]-5-propyl-1,3-dioxane
CID 20656727
5-nonyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,3-dioxane
CID 150918398
4-[(2R,4aR,6R,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-fluorobenzonitrile
CID 20809567
5-butyl-2-[4-[3-fluoro-4-(methoxymethyl)phenyl]cyclohexyl]-1,3-dioxane
CID 67571085
2-fluoro-4-(9-heptyl-6-silaspiro[5.5]undecan-3-yl)benzonitrile
CID 139675581

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[4-[5-[(E)-hept-5-enyl]-1,3-dioxan-2-yl]cyclohexyl]benzonitrile?
The IUPAC name of 2-fluoro-4-[4-[5-[(E)-hept-5-enyl]-1,3-dioxan-2-yl]cyclohexyl]benzonitrile (CID 19386551) is 2-fluoro-4-[4-[5-[(E)-hept-5-enyl]-1,3-dioxan-2-yl]cyclohexyl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[4-[5-[(E)-hept-5-enyl]-1,3-dioxan-2-yl]cyclohexyl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[4-[5-[(E)-hept-5-enyl]-1,3-dioxan-2-yl]cyclohexyl]benzonitrile is C/C=C/CCCCC1COC(C2CCC(c3ccc(C#N)c(F)c3)CC2)OC1.
What is the InChIKey of 2-fluoro-4-[4-[5-[(E)-hept-5-enyl]-1,3-dioxan-2-yl]cyclohexyl]benzonitrile?
The InChIKey is JLVAICRCQALQAU-NSCUHMNNSA-N. The full InChI is InChI=1S/C24H32FNO2/c1-2-3-4-5-6-7-18-16-27-24(28-17-18)20-10-8-19(9-11-20)21-12-13-22(15-26)23(25)14-21/h2-3,12-14,18-20,24H,4-11,16-17H2,1H3/b3-2+.
What are the key properties of 2-fluoro-4-[4-[5-[(E)-hept-5-enyl]-1,3-dioxan-2-yl]cyclohexyl]benzonitrile?
2-fluoro-4-[4-[5-[(E)-hept-5-enyl]-1,3-dioxan-2-yl]cyclohexyl]benzonitrile has a molecular weight of 385.52 g/mol, XLogP of 6.10, 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-[5-[(E)-hept-5-enyl]-1,3-dioxan-2-yl]cyclohexyl]benzonitrile is sourced from PubChem (CID 19386551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).