(2R,4aR,8aR)-2-[3,5-difluoro-4-(4-fluorophenyl)phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C29H37F3 — CID 20808983

IUPAC(2R,4aR,8aR)-2-[3,5-difluoro-4-(4-fluorophenyl)phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCCCCCC1CC[C@@H]2C[C@H](c3cc(F)c(-c4ccc(F)cc4)c(F)c3)CC[C@@H]2C1
InChIInChI=1S/C29H37F3/c1-2-3-4-5-6-7-20-8-9-23-17-24(11-10-22(23)16-20)25-18-27(31)29(28(32)19-25)21-12-14-26(30)15-13-21/h12-15,18-20,22-24H,2-11,16-17H2,1H3/t20?,22-,23-,24-/m1/s1
InChIKeyUTGICGBVZNEDFY-AYFDPRGUSA-N
MW442.61 g/mol
LogP9.43
Rot. Bonds8

About (2R,4aR,8aR)-2-[3,5-difluoro-4-(4-fluorophenyl)phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

(2R,4aR,8aR)-2-[3,5-difluoro-4-(4-fluorophenyl)phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 20808983) has the molecular formula C29H37F3 and a molecular weight of 442.61 g/mol. Its IUPAC name is (2R,4aR,8aR)-2-[3,5-difluoro-4-(4-fluorophenyl)phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name(2R,4aR,8aR)-2-[3,5-difluoro-4-(4-fluorophenyl)phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID20808983
Molecular FormulaC29H37F3
Molecular Weight442.61 g/mol
Exact Mass442.28
IUPAC Name(2R,4aR,8aR)-2-[3,5-difluoro-4-(4-fluorophenyl)phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCCCCCC1CC[C@@H]2C[C@H](c3cc(F)c(-c4ccc(F)cc4)c(F)c3)CC[C@@H]2C1
InChIInChI=1S/C29H37F3/c1-2-3-4-5-6-7-20-8-9-23-17-24(11-10-22(23)16-20)25-18-27(31)29(28(32)19-25)21-12-14-26(30)15-13-21/h12-15,18-20,22-24H,2-11,16-17H2,1H3/t20?,22-,23-,24-/m1/s1
InChIKeyUTGICGBVZNEDFY-AYFDPRGUSA-N
XLogP9.43
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 ≤ 59.43
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-[4-(4-ethylphenyl)-3,5-difluorophenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22385292
(2R,4aR,8aR)-2-[3,5-difluoro-4-(3-fluorophenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20808942
(2R,4aR,8aR)-2-[4-(4-fluorophenyl)phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809496
(2R,4aR,8aR)-2-[4-(3,5-difluoro-4-methoxyphenyl)-3,5-difluorophenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20808892
(2R,4aR,8aR)-2-[3-fluoro-4-(4-fluorophenyl)phenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809228
2-butyl-6-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383401
(2R,4aR,8aR)-2-[4-(4-but-3-enylphenyl)-3,5-difluorophenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20808948
2-[4-[2,6-difluoro-4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)phenyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole
CID 22384798
(2R,4aR,8aR)-2-[3,5-difluoro-4-[4-[(E)-pent-3-enyl]phenyl]phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809012
2-[4-[4-(difluoromethoxy)-3-fluorophenyl]-3,5-difluorophenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22385149
2-[2-(4-hexylcyclohexyl)ethyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837354
2-[4-(3,5-difluorophenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383404

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,8aR)-2-[3,5-difluoro-4-(4-fluorophenyl)phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of (2R,4aR,8aR)-2-[3,5-difluoro-4-(4-fluorophenyl)phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 20808983) is (2R,4aR,8aR)-2-[3,5-difluoro-4-(4-fluorophenyl)phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for (2R,4aR,8aR)-2-[3,5-difluoro-4-(4-fluorophenyl)phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for (2R,4aR,8aR)-2-[3,5-difluoro-4-(4-fluorophenyl)phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCCCCCCC1CC[C@@H]2C[C@H](c3cc(F)c(-c4ccc(F)cc4)c(F)c3)CC[C@@H]2C1.
What is the InChIKey of (2R,4aR,8aR)-2-[3,5-difluoro-4-(4-fluorophenyl)phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is UTGICGBVZNEDFY-AYFDPRGUSA-N. The full InChI is InChI=1S/C29H37F3/c1-2-3-4-5-6-7-20-8-9-23-17-24(11-10-22(23)16-20)25-18-27(31)29(28(32)19-25)21-12-14-26(30)15-13-21/h12-15,18-20,22-24H,2-11,16-17H2,1H3/t20?,22-,23-,24-/m1/s1.
What are the key properties of (2R,4aR,8aR)-2-[3,5-difluoro-4-(4-fluorophenyl)phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
(2R,4aR,8aR)-2-[3,5-difluoro-4-(4-fluorophenyl)phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 442.61 g/mol, XLogP of 9.43, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,8aR)-2-[3,5-difluoro-4-(4-fluorophenyl)phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 20808983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).