3,3,4,5-tetrafluoro-2-(4-pentylcyclohexyl)-1,2,3a,4,5,6,7,7a-octahydroindene

C20H32F4 — CID 70806860

IUPAC3,3,4,5-tetrafluoro-2-(4-pentylcyclohexyl)-1,2,3a,4,5,6,7,7a-octahydroindene
SMILESCCCCCC1CCC(C2CC3CCC(F)C(F)C3C2(F)F)CC1
InChIInChI=1S/C20H32F4/c1-2-3-4-5-13-6-8-14(9-7-13)16-12-15-10-11-17(21)19(22)18(15)20(16,23)24/h13-19H,2-12H2,1H3
InChIKeyLBHORYABVMXBJN-UHFFFAOYSA-N
MW348.47 g/mol
LogP6.73
Rot. Bonds5

About 3,3,4,5-tetrafluoro-2-(4-pentylcyclohexyl)-1,2,3a,4,5,6,7,7a-octahydroindene

3,3,4,5-tetrafluoro-2-(4-pentylcyclohexyl)-1,2,3a,4,5,6,7,7a-octahydroindene (PubChem CID 70806860) has the molecular formula C20H32F4 and a molecular weight of 348.47 g/mol. Its IUPAC name is 3,3,4,5-tetrafluoro-2-(4-pentylcyclohexyl)-1,2,3a,4,5,6,7,7a-octahydroindene.

Molecular Properties

Compound Name3,3,4,5-tetrafluoro-2-(4-pentylcyclohexyl)-1,2,3a,4,5,6,7,7a-octahydroindene
PubChem CID70806860
Molecular FormulaC20H32F4
Molecular Weight348.47 g/mol
Exact Mass348.24
IUPAC Name3,3,4,5-tetrafluoro-2-(4-pentylcyclohexyl)-1,2,3a,4,5,6,7,7a-octahydroindene
SMILESCCCCCC1CCC(C2CC3CCC(F)C(F)C3C2(F)F)CC1
InChIInChI=1S/C20H32F4/c1-2-3-4-5-13-6-8-14(9-7-13)16-12-15-10-11-17(21)19(22)18(15)20(16,23)24/h13-19H,2-12H2,1H3
InChIKeyLBHORYABVMXBJN-UHFFFAOYSA-N
XLogP6.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.47
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3,3,4,5-tetrafluoro-2-(4-pentylcyclohexyl)-1,2,3a,4,5,6,7,7a-octahydroindene with MolForge

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Related Compounds

3,3,4,5-tetrafluoro-2-(4-propylcyclohexyl)-1,2,3a,4,5,6,7,7a-octahydroindene
CID 70806825
1-nonyl-4-(4-nonylcyclohexyl)cyclohexane
CID 19850464
1-(4-octylcyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 54222388
1-octyl-4-(4-octylcyclohexyl)cyclohexane
CID 19850385
hexane;pentylcyclopropane
CID 159592467
1-butyl-4-[4-(4-decylcyclohexyl)cyclohexyl]cyclohexane
CID 54137563
cis-(1R,2S)-2,3-difluoro-1-[4-[3-(2-fluoro-4-methylcyclohexyl)propyl]cyclohexyl]-4-(4-pentylcyclohexyl)cyclohexane
CID 90437111
1-dodecyl-4-pentadecylcyclohexane
CID 123560684
1,4-dihexylcyclohexane
CID 22947938
octadecane;pentadecylcyclopropane
CID 173301851
tetradecane;undecylcyclopropane
CID 173215670
ethane;1-ethyl-4-(4-pentylcyclohexyl)cyclohexane;methane
CID 164590716

Frequently Asked Questions

What is the IUPAC name of 3,3,4,5-tetrafluoro-2-(4-pentylcyclohexyl)-1,2,3a,4,5,6,7,7a-octahydroindene?
The IUPAC name of 3,3,4,5-tetrafluoro-2-(4-pentylcyclohexyl)-1,2,3a,4,5,6,7,7a-octahydroindene (CID 70806860) is 3,3,4,5-tetrafluoro-2-(4-pentylcyclohexyl)-1,2,3a,4,5,6,7,7a-octahydroindene.
What is the SMILES notation for 3,3,4,5-tetrafluoro-2-(4-pentylcyclohexyl)-1,2,3a,4,5,6,7,7a-octahydroindene?
The canonical SMILES for 3,3,4,5-tetrafluoro-2-(4-pentylcyclohexyl)-1,2,3a,4,5,6,7,7a-octahydroindene is CCCCCC1CCC(C2CC3CCC(F)C(F)C3C2(F)F)CC1.
What is the InChIKey of 3,3,4,5-tetrafluoro-2-(4-pentylcyclohexyl)-1,2,3a,4,5,6,7,7a-octahydroindene?
The InChIKey is LBHORYABVMXBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32F4/c1-2-3-4-5-13-6-8-14(9-7-13)16-12-15-10-11-17(21)19(22)18(15)20(16,23)24/h13-19H,2-12H2,1H3.
What are the key properties of 3,3,4,5-tetrafluoro-2-(4-pentylcyclohexyl)-1,2,3a,4,5,6,7,7a-octahydroindene?
3,3,4,5-tetrafluoro-2-(4-pentylcyclohexyl)-1,2,3a,4,5,6,7,7a-octahydroindene has a molecular weight of 348.47 g/mol, XLogP of 6.73, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,5-tetrafluoro-2-(4-pentylcyclohexyl)-1,2,3a,4,5,6,7,7a-octahydroindene is sourced from PubChem (CID 70806860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).