2-[2-(4-pentylcyclohexyl)ethyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene

C29H37F3 — CID 58840279

IUPAC2-[2-(4-pentylcyclohexyl)ethyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene
SMILESCCCCCC1CCC(CCC2CCc3cc(-c4cc(F)c(F)c(F)c4)ccc3C2)CC1
InChIInChI=1S/C29H37F3/c1-2-3-4-5-20-6-8-21(9-7-20)10-11-22-12-13-24-17-25(15-14-23(24)16-22)26-18-27(30)29(32)28(31)19-26/h14-15,17-22H,2-13,16H2,1H3
InChIKeyITXLUAKSHZDNNE-UHFFFAOYSA-N
MW442.61 g/mol
LogP9.04
Rot. Bonds8

About 2-[2-(4-pentylcyclohexyl)ethyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene

2-[2-(4-pentylcyclohexyl)ethyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene (PubChem CID 58840279) has the molecular formula C29H37F3 and a molecular weight of 442.61 g/mol. Its IUPAC name is 2-[2-(4-pentylcyclohexyl)ethyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name2-[2-(4-pentylcyclohexyl)ethyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene
PubChem CID58840279
Molecular FormulaC29H37F3
Molecular Weight442.61 g/mol
Exact Mass442.28
IUPAC Name2-[2-(4-pentylcyclohexyl)ethyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene
SMILESCCCCCC1CCC(CCC2CCc3cc(-c4cc(F)c(F)c(F)c4)ccc3C2)CC1
InChIInChI=1S/C29H37F3/c1-2-3-4-5-20-6-8-21(9-7-20)10-11-22-12-13-24-17-25(15-14-23(24)16-22)26-18-27(30)29(32)28(31)19-26/h14-15,17-22H,2-13,16H2,1H3
InChIKeyITXLUAKSHZDNNE-UHFFFAOYSA-N
XLogP9.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.61
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-butyl-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene
CID 139852113
6,7-difluoro-2-[2-(4-pentylcyclohexyl)ethyl]-1,2,3,4-tetrahydronaphthalene
CID 139848305
6-(3,4-difluorophenyl)-2-propyl-1,2,3,4-tetrahydronaphthalene
CID 22709061
6-[2-(4-pentylcyclohexyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 139877548
2-heptyl-6-(4-hexylphenyl)-1,2,3,4-tetrahydronaphthalene
CID 20500542
5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-2-pentyl-2,3-dihydro-1H-indene
CID 175685243
2-pentyl-6-(4-propoxyphenyl)-1,2,3,4-tetrahydronaphthalene
CID 20500384
2-hexyl-6-(4-pentoxyphenyl)-1,2,3,4-tetrahydronaphthalene
CID 20500404
6-(4-ethoxyphenyl)-2-octyl-1,2,3,4-tetrahydronaphthalene
CID 20500248
6-(4-butylcyclohexyl)-2-pentyl-1,2,3,4-tetrahydronaphthalene
CID 20500738
1,2,3-trifluoro-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]benzene
CID 20596680
4-[6-(4-butylcyclohexyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2-fluorobenzonitrile
CID 139853417

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-pentylcyclohexyl)ethyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 2-[2-(4-pentylcyclohexyl)ethyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene (CID 58840279) is 2-[2-(4-pentylcyclohexyl)ethyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 2-[2-(4-pentylcyclohexyl)ethyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 2-[2-(4-pentylcyclohexyl)ethyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene is CCCCCC1CCC(CCC2CCc3cc(-c4cc(F)c(F)c(F)c4)ccc3C2)CC1.
What is the InChIKey of 2-[2-(4-pentylcyclohexyl)ethyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene?
The InChIKey is ITXLUAKSHZDNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F3/c1-2-3-4-5-20-6-8-21(9-7-20)10-11-22-12-13-24-17-25(15-14-23(24)16-22)26-18-27(30)29(32)28(31)19-26/h14-15,17-22H,2-13,16H2,1H3.
What are the key properties of 2-[2-(4-pentylcyclohexyl)ethyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene?
2-[2-(4-pentylcyclohexyl)ethyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene has a molecular weight of 442.61 g/mol, XLogP of 9.04, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-pentylcyclohexyl)ethyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 58840279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).