4-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-2-fluorobenzonitrile

C31H48FN — CID 67894337

IUPAC4-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-2-fluorobenzonitrile
SMILESCCCCCCCCCCC1CCC(C2CCC(CCc3ccc(C#N)c(F)c3)CC2)CC1
InChIInChI=1S/C31H48FN/c1-2-3-4-5-6-7-8-9-10-25-13-18-28(19-14-25)29-20-15-26(16-21-29)11-12-27-17-22-30(24-33)31(32)23-27/h17,22-23,25-26,28-29H,2-16,18-21H2,1H3
InChIKeyDSSGPOZVNLASLH-UHFFFAOYSA-N
MW453.73 g/mol
LogP9.77
Rot. Bonds13

About 4-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-2-fluorobenzonitrile

4-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-2-fluorobenzonitrile (PubChem CID 67894337) has the molecular formula C31H48FN and a molecular weight of 453.73 g/mol. Its IUPAC name is 4-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-2-fluorobenzonitrile
PubChem CID67894337
Molecular FormulaC31H48FN
Molecular Weight453.73 g/mol
Exact Mass453.38
IUPAC Name4-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-2-fluorobenzonitrile
SMILESCCCCCCCCCCC1CCC(C2CCC(CCc3ccc(C#N)c(F)c3)CC2)CC1
InChIInChI=1S/C31H48FN/c1-2-3-4-5-6-7-8-9-10-25-13-18-28(19-14-25)29-20-15-26(16-21-29)11-12-27-17-22-30(24-33)31(32)23-27/h17,22-23,25-26,28-29H,2-16,18-21H2,1H3
InChIKeyDSSGPOZVNLASLH-UHFFFAOYSA-N
XLogP9.77
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.73
LogP ≤ 59.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-[2-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]ethyl]benzonitrile
CID 19988187
4-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-2,6-difluorobenzonitrile
CID 67895957
2-fluoro-4-[2-(4-heptyl-1-methylsilinan-1-yl)ethyl]benzonitrile
CID 18984143
(4-cyano-3-fluorophenyl) 2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzoate
CID 15027248
2-fluoro-4-[2-[4-[(E)-7-fluorohept-6-enyl]cyclohexyl]ethyl]benzonitrile
CID 19781026
4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzonitrile
CID 54171729
2-fluoro-4-[2-(4-nonylcyclohexen-1-yl)ethyl]benzonitrile
CID 19987994
4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-1,2-difluorobenzene
CID 14993441
2-fluoro-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]-1-prop-1-ynylbenzene
CID 18653628
2-fluoro-1-[2-[2-[2-fluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]ethoxy]ethyl]-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]benzene
CID 140976267
4-[(2R,4aR,6R,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-fluorobenzonitrile
CID 20809571
1-chloro-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene
CID 54560708

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-2-fluorobenzonitrile (CID 67894337) is 4-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-2-fluorobenzonitrile is CCCCCCCCCCC1CCC(C2CCC(CCc3ccc(C#N)c(F)c3)CC2)CC1.
What is the InChIKey of 4-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-2-fluorobenzonitrile?
The InChIKey is DSSGPOZVNLASLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48FN/c1-2-3-4-5-6-7-8-9-10-25-13-18-28(19-14-25)29-20-15-26(16-21-29)11-12-27-17-22-30(24-33)31(32)23-27/h17,22-23,25-26,28-29H,2-16,18-21H2,1H3.
What are the key properties of 4-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-2-fluorobenzonitrile?
4-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-2-fluorobenzonitrile has a molecular weight of 453.73 g/mol, XLogP of 9.77, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-2-fluorobenzonitrile is sourced from PubChem (CID 67894337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).