1-[2-[4-(2,3-difluoro-4-pentylphenyl)cyclohexyl]ethyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene

C30H46F2 — CID 71001257

IUPAC1-[2-[4-(2,3-difluoro-4-pentylphenyl)cyclohexyl]ethyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene
SMILESCCCCCc1ccc(C2CCC(CCC3CCC4C(CCC)CCC34)CC2)c(F)c1F
InChIInChI=1S/C30H46F2/c1-3-5-6-8-25-17-20-28(30(32)29(25)31)24-13-10-21(11-14-24)9-12-23-16-19-26-22(7-4-2)15-18-27(23)26/h17,20-24,26-27H,3-16,18-19H2,1-2H3
InChIKeyUFNGZZIROXQMPM-UHFFFAOYSA-N
MW444.69 g/mol
LogP9.60
Rot. Bonds10

About 1-[2-[4-(2,3-difluoro-4-pentylphenyl)cyclohexyl]ethyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene

1-[2-[4-(2,3-difluoro-4-pentylphenyl)cyclohexyl]ethyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene (PubChem CID 71001257) has the molecular formula C30H46F2 and a molecular weight of 444.69 g/mol. Its IUPAC name is 1-[2-[4-(2,3-difluoro-4-pentylphenyl)cyclohexyl]ethyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene.

Molecular Properties

Compound Name1-[2-[4-(2,3-difluoro-4-pentylphenyl)cyclohexyl]ethyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene
PubChem CID71001257
Molecular FormulaC30H46F2
Molecular Weight444.69 g/mol
Exact Mass444.36
IUPAC Name1-[2-[4-(2,3-difluoro-4-pentylphenyl)cyclohexyl]ethyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene
SMILESCCCCCc1ccc(C2CCC(CCC3CCC4C(CCC)CCC34)CC2)c(F)c1F
InChIInChI=1S/C30H46F2/c1-3-5-6-8-25-17-20-28(30(32)29(25)31)24-13-10-21(11-14-24)9-12-23-16-19-26-22(7-4-2)15-18-27(23)26/h17,20-24,26-27H,3-16,18-19H2,1-2H3
InChIKeyUFNGZZIROXQMPM-UHFFFAOYSA-N
XLogP9.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.69
LogP ≤ 59.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-1-pentyl-4-(4-propylcyclohexyl)benzene
CID 19103585
1-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 67730642
2,3-difluoro-1-propyl-4-(4-propylcyclohexyl)benzene
CID 19103623
2,3-difluoro-1-propyl-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;1-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluoro-4-propylbenzene
CID 157321336
1-[2,3-difluoro-4-(4-pentylcyclohexyl)phenyl]-2,3-difluoro-4-propylbenzene
CID 59874072
1-butyl-4-[4-[2,3-difluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]-2,3-difluorobenzene
CID 67730689
1-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene
CID 67738242
1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-(2,3-difluoro-4-heptylphenyl)-2,3-difluorobenzene
CID 20621628
2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-hexylbenzene
CID 67730226
1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2,3-difluorobenzene
CID 67738474
2,3-difluoro-1-pentyl-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]benzene;2,3-difluoro-1-propyl-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]benzene
CID 158295310
1-[(E)-4-chlorobut-3-enyl]-2,3-difluoro-4-(4-octylcyclohexyl)benzene
CID 18656468

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2,3-difluoro-4-pentylphenyl)cyclohexyl]ethyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene?
The IUPAC name of 1-[2-[4-(2,3-difluoro-4-pentylphenyl)cyclohexyl]ethyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene (CID 71001257) is 1-[2-[4-(2,3-difluoro-4-pentylphenyl)cyclohexyl]ethyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene.
What is the SMILES notation for 1-[2-[4-(2,3-difluoro-4-pentylphenyl)cyclohexyl]ethyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene?
The canonical SMILES for 1-[2-[4-(2,3-difluoro-4-pentylphenyl)cyclohexyl]ethyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene is CCCCCc1ccc(C2CCC(CCC3CCC4C(CCC)CCC34)CC2)c(F)c1F.
What is the InChIKey of 1-[2-[4-(2,3-difluoro-4-pentylphenyl)cyclohexyl]ethyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene?
The InChIKey is UFNGZZIROXQMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46F2/c1-3-5-6-8-25-17-20-28(30(32)29(25)31)24-13-10-21(11-14-24)9-12-23-16-19-26-22(7-4-2)15-18-27(23)26/h17,20-24,26-27H,3-16,18-19H2,1-2H3.
What are the key properties of 1-[2-[4-(2,3-difluoro-4-pentylphenyl)cyclohexyl]ethyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene?
1-[2-[4-(2,3-difluoro-4-pentylphenyl)cyclohexyl]ethyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene has a molecular weight of 444.69 g/mol, XLogP of 9.60, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(2,3-difluoro-4-pentylphenyl)cyclohexyl]ethyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene is sourced from PubChem (CID 71001257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).