2-fluoro-4-(9-heptyl-6-silaspiro[5.5]undecan-3-yl)benzonitrile

C24H36FNSi — CID 139675581

IUPAC2-fluoro-4-(9-heptyl-6-silaspiro[5.5]undecan-3-yl)benzonitrile
SMILESCCCCCCCC1CC[Si]2(CC1)CCC(c1ccc(C#N)c(F)c1)CC2
InChIInChI=1S/C24H36FNSi/c1-2-3-4-5-6-7-20-10-14-27(15-11-20)16-12-21(13-17-27)22-8-9-23(19-26)24(25)18-22/h8-9,18,20-21H,2-7,10-17H2,1H3
InChIKeyVRASJQJMXDNNGK-UHFFFAOYSA-N
MW385.64 g/mol
LogP7.79
Rot. Bonds7

About 2-fluoro-4-(9-heptyl-6-silaspiro[5.5]undecan-3-yl)benzonitrile

2-fluoro-4-(9-heptyl-6-silaspiro[5.5]undecan-3-yl)benzonitrile (PubChem CID 139675581) has the molecular formula C24H36FNSi and a molecular weight of 385.64 g/mol. Its IUPAC name is 2-fluoro-4-(9-heptyl-6-silaspiro[5.5]undecan-3-yl)benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-(9-heptyl-6-silaspiro[5.5]undecan-3-yl)benzonitrile
PubChem CID139675581
Molecular FormulaC24H36FNSi
Molecular Weight385.64 g/mol
Exact Mass385.26
IUPAC Name2-fluoro-4-(9-heptyl-6-silaspiro[5.5]undecan-3-yl)benzonitrile
SMILESCCCCCCCC1CC[Si]2(CC1)CCC(c1ccc(C#N)c(F)c1)CC2
InChIInChI=1S/C24H36FNSi/c1-2-3-4-5-6-7-20-10-14-27(15-11-20)16-12-21(13-17-27)22-8-9-23(19-26)24(25)18-22/h8-9,18,20-21H,2-7,10-17H2,1H3
InChIKeyVRASJQJMXDNNGK-UHFFFAOYSA-N
XLogP7.79
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.64
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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-[2-(4-heptyl-1-methylsilinan-1-yl)ethyl]benzonitrile
CID 18984143
4-[(2R,4aR,6R,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-fluorobenzonitrile
CID 20809567
2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]benzonitrile
CID 18657439
2-fluoro-4-(4-hept-6-enylcyclohexyl)benzonitrile
CID 21292386
4-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2-fluorobenzonitrile
CID 70382865
5-(4-hexylcyclohexyl)-2-methoxybenzonitrile
CID 141494604
2-fluoro-4-[4-[4-(4-prop-2-enylcyclohexyl)butyl]cyclohexyl]benzonitrile
CID 67748222
2-hydroxy-5-(4-nonylcyclohexyl)benzonitrile
CID 141494504
5-(4-decylcyclohexyl)-2-hydroxybenzonitrile
CID 141494598
3-[4-(difluoromethoxy)-3,5-difluorophenyl]-9-pentyl-6-silaspiro[5.5]undecane
CID 139675571
4-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-2-fluorobenzonitrile
CID 67894337

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(9-heptyl-6-silaspiro[5.5]undecan-3-yl)benzonitrile?
The IUPAC name of 2-fluoro-4-(9-heptyl-6-silaspiro[5.5]undecan-3-yl)benzonitrile (CID 139675581) is 2-fluoro-4-(9-heptyl-6-silaspiro[5.5]undecan-3-yl)benzonitrile.
What is the SMILES notation for 2-fluoro-4-(9-heptyl-6-silaspiro[5.5]undecan-3-yl)benzonitrile?
The canonical SMILES for 2-fluoro-4-(9-heptyl-6-silaspiro[5.5]undecan-3-yl)benzonitrile is CCCCCCCC1CC[Si]2(CC1)CCC(c1ccc(C#N)c(F)c1)CC2.
What is the InChIKey of 2-fluoro-4-(9-heptyl-6-silaspiro[5.5]undecan-3-yl)benzonitrile?
The InChIKey is VRASJQJMXDNNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36FNSi/c1-2-3-4-5-6-7-20-10-14-27(15-11-20)16-12-21(13-17-27)22-8-9-23(19-26)24(25)18-22/h8-9,18,20-21H,2-7,10-17H2,1H3.
What are the key properties of 2-fluoro-4-(9-heptyl-6-silaspiro[5.5]undecan-3-yl)benzonitrile?
2-fluoro-4-(9-heptyl-6-silaspiro[5.5]undecan-3-yl)benzonitrile has a molecular weight of 385.64 g/mol, XLogP of 7.79, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(9-heptyl-6-silaspiro[5.5]undecan-3-yl)benzonitrile is sourced from PubChem (CID 139675581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).