4-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-2,6-difluorobenzonitrile

C31H47F2N — CID 67895957

IUPAC4-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-2,6-difluorobenzonitrile
SMILESCCCCCCCCCCC1CCC(C2CCC(CCc3cc(F)c(C#N)c(F)c3)CC2)CC1
InChIInChI=1S/C31H47F2N/c1-2-3-4-5-6-7-8-9-10-24-13-17-27(18-14-24)28-19-15-25(16-20-28)11-12-26-21-30(32)29(23-34)31(33)22-26/h21-22,24-25,27-28H,2-20H2,1H3
InChIKeyRMPKVRQQADJMFP-UHFFFAOYSA-N
MW471.72 g/mol
LogP9.91
Rot. Bonds13

About 4-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-2,6-difluorobenzonitrile

4-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-2,6-difluorobenzonitrile (PubChem CID 67895957) has the molecular formula C31H47F2N and a molecular weight of 471.72 g/mol. Its IUPAC name is 4-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-2,6-difluorobenzonitrile.

Molecular Properties

Compound Name4-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-2,6-difluorobenzonitrile
PubChem CID67895957
Molecular FormulaC31H47F2N
Molecular Weight471.72 g/mol
Exact Mass471.37
IUPAC Name4-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-2,6-difluorobenzonitrile
SMILESCCCCCCCCCCC1CCC(C2CCC(CCc3cc(F)c(C#N)c(F)c3)CC2)CC1
InChIInChI=1S/C31H47F2N/c1-2-3-4-5-6-7-8-9-10-24-13-17-27(18-14-24)28-19-15-25(16-20-28)11-12-26-21-30(32)29(23-34)31(33)22-26/h21-22,24-25,27-28H,2-20H2,1H3
InChIKeyRMPKVRQQADJMFP-UHFFFAOYSA-N
XLogP9.91
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.72
LogP ≤ 59.91
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

4-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-2-fluorobenzonitrile
CID 67894337
2,6-difluoro-4-[5-(4-octylcyclohexyl)-1,3-dioxan-2-yl]benzonitrile
CID 54568073
2,6-difluoro-4-[6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile
CID 139837260
2,6-difluoro-4-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
CID 54532479
4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzonitrile
CID 54171729
6-[2,6-difluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-1,3-difluoronaphthalene-2-carbonitrile
CID 139817654
2,3-difluoro-5-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]pyridine
CID 23190634
4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-1,2-difluorobenzene
CID 14993441
2-[bromo(difluoro)methyl]-1,3-difluoro-5-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 20653978
2-[bromo(difluoro)methyl]-1,3-difluoro-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl]benzene
CID 20654014
2,6-difluoro-4-[2-[1-fluoro-6-[2-(4-hexylcyclohexyl)ethyl]naphthalen-2-yl]ethynyl]benzonitrile
CID 139851407
2,6-difluoro-4-[2-[4-[[4-[(E)-hept-3-enyl]cyclohexyl]oxymethyl]cyclohexyl]ethyl]benzonitrile
CID 139901554

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-2,6-difluorobenzonitrile?
The IUPAC name of 4-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-2,6-difluorobenzonitrile (CID 67895957) is 4-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-2,6-difluorobenzonitrile.
What is the SMILES notation for 4-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-2,6-difluorobenzonitrile?
The canonical SMILES for 4-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-2,6-difluorobenzonitrile is CCCCCCCCCCC1CCC(C2CCC(CCc3cc(F)c(C#N)c(F)c3)CC2)CC1.
What is the InChIKey of 4-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-2,6-difluorobenzonitrile?
The InChIKey is RMPKVRQQADJMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47F2N/c1-2-3-4-5-6-7-8-9-10-24-13-17-27(18-14-24)28-19-15-25(16-20-28)11-12-26-21-30(32)29(23-34)31(33)22-26/h21-22,24-25,27-28H,2-20H2,1H3.
What are the key properties of 4-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-2,6-difluorobenzonitrile?
4-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-2,6-difluorobenzonitrile has a molecular weight of 471.72 g/mol, XLogP of 9.91, 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]-2,6-difluorobenzonitrile is sourced from PubChem (CID 67895957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).