2-[2,6-difluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-5,6-difluoro-1H-indene

C28H32F4 — CID 139967211

IUPAC2-[2,6-difluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-5,6-difluoro-1H-indene
SMILESCCCCCC1CCC(CCc2cc(F)c(C3=Cc4cc(F)c(F)cc4C3)c(F)c2)CC1
InChIInChI=1S/C28H32F4/c1-2-3-4-5-18-6-8-19(9-7-18)10-11-20-12-26(31)28(27(32)13-20)23-14-21-16-24(29)25(30)17-22(21)15-23/h12-14,16-19H,2-11,15H2,1H3
InChIKeyVBZPHOSWWPIKCR-UHFFFAOYSA-N
MW444.56 g/mol
LogP8.66
Rot. Bonds8

About 2-[2,6-difluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-5,6-difluoro-1H-indene

2-[2,6-difluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-5,6-difluoro-1H-indene (PubChem CID 139967211) has the molecular formula C28H32F4 and a molecular weight of 444.56 g/mol. Its IUPAC name is 2-[2,6-difluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-5,6-difluoro-1H-indene.

Molecular Properties

Compound Name2-[2,6-difluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-5,6-difluoro-1H-indene
PubChem CID139967211
Molecular FormulaC28H32F4
Molecular Weight444.56 g/mol
Exact Mass444.24
IUPAC Name2-[2,6-difluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-5,6-difluoro-1H-indene
SMILESCCCCCC1CCC(CCc2cc(F)c(C3=Cc4cc(F)c(F)cc4C3)c(F)c2)CC1
InChIInChI=1S/C28H32F4/c1-2-3-4-5-18-6-8-19(9-7-18)10-11-20-12-26(31)28(27(32)13-20)23-14-21-16-24(29)25(30)17-22(21)15-23/h12-14,16-19H,2-11,15H2,1H3
InChIKeyVBZPHOSWWPIKCR-UHFFFAOYSA-N
XLogP8.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.56
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-[2,6-difluoro-4-[2-(4-propylcyclohexyl)ethyl]phenyl]-5,6-difluoro-1H-indene
CID 139967120
2-[2,6-difluoro-4-(4-nonylcyclohexyl)phenyl]-5,6-difluoro-1H-indene
CID 139967145
3-(4-butyl-2,6-difluorophenyl)-6,7-difluoro-1,2-dihydronaphthalene
CID 139961103
2-[bromo(difluoro)methyl]-1,3-difluoro-5-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 20653978
2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-6,7-difluoro-1,4-dihydronaphthalene
CID 139961510
2-[2,6-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]-5,6-difluoro-1H-indene
CID 139967142
2-[2,6-difluoro-4-(4-propylcyclohexyl)phenyl]-5-fluoro-6-(trifluoromethoxy)-1H-indene
CID 139967190
4-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-2,6-difluorobenzonitrile
CID 67895957
2-[2,6-difluoro-4-[(4-propylphenyl)methoxy]phenyl]-5,6-difluoro-1H-indene
CID 139967121
4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-1,2-difluorobenzene
CID 14993441
5,6-difluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]-1H-indene
CID 139945530
2,3-difluoro-5-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]pyridine
CID 23190634

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-difluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-5,6-difluoro-1H-indene?
The IUPAC name of 2-[2,6-difluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-5,6-difluoro-1H-indene (CID 139967211) is 2-[2,6-difluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-5,6-difluoro-1H-indene.
What is the SMILES notation for 2-[2,6-difluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-5,6-difluoro-1H-indene?
The canonical SMILES for 2-[2,6-difluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-5,6-difluoro-1H-indene is CCCCCC1CCC(CCc2cc(F)c(C3=Cc4cc(F)c(F)cc4C3)c(F)c2)CC1.
What is the InChIKey of 2-[2,6-difluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-5,6-difluoro-1H-indene?
The InChIKey is VBZPHOSWWPIKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F4/c1-2-3-4-5-18-6-8-19(9-7-18)10-11-20-12-26(31)28(27(32)13-20)23-14-21-16-24(29)25(30)17-22(21)15-23/h12-14,16-19H,2-11,15H2,1H3.
What are the key properties of 2-[2,6-difluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-5,6-difluoro-1H-indene?
2-[2,6-difluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-5,6-difluoro-1H-indene has a molecular weight of 444.56 g/mol, XLogP of 8.66, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-difluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-5,6-difluoro-1H-indene is sourced from PubChem (CID 139967211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).