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

C28H35F3 — CID 20808942

IUPAC(2R,4aR,8aR)-2-[3,5-difluoro-4-(3-fluorophenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCCCCC1CC[C@@H]2C[C@H](c3cc(F)c(-c4cccc(F)c4)c(F)c3)CC[C@@H]2C1
InChIInChI=1S/C28H35F3/c1-2-3-4-5-7-19-10-11-21-15-22(13-12-20(21)14-19)24-17-26(30)28(27(31)18-24)23-8-6-9-25(29)16-23/h6,8-9,16-22H,2-5,7,10-15H2,1H3/t19?,20-,21-,22-/m1/s1
InChIKeyZYDXUWQCYIFFBH-QPVBMBBTSA-N
MW428.58 g/mol
LogP9.04
Rot. Bonds7

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

(2R,4aR,8aR)-2-[3,5-difluoro-4-(3-fluorophenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 20808942) has the molecular formula C28H35F3 and a molecular weight of 428.58 g/mol. Its IUPAC name is (2R,4aR,8aR)-2-[3,5-difluoro-4-(3-fluorophenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name(2R,4aR,8aR)-2-[3,5-difluoro-4-(3-fluorophenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID20808942
Molecular FormulaC28H35F3
Molecular Weight428.58 g/mol
Exact Mass428.27
IUPAC Name(2R,4aR,8aR)-2-[3,5-difluoro-4-(3-fluorophenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCCCCC1CC[C@@H]2C[C@H](c3cc(F)c(-c4cccc(F)c4)c(F)c3)CC[C@@H]2C1
InChIInChI=1S/C28H35F3/c1-2-3-4-5-7-19-10-11-21-15-22(13-12-20(21)14-19)24-17-26(30)28(27(31)18-24)23-8-6-9-25(29)16-23/h6,8-9,16-22H,2-5,7,10-15H2,1H3/t19?,20-,21-,22-/m1/s1
InChIKeyZYDXUWQCYIFFBH-QPVBMBBTSA-N
XLogP9.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.58
LogP ≤ 59.04
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

(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
(2R,4aR,8aR)-2-[3-fluoro-4-(3-fluorophenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809170
2-[4-(4-ethylphenyl)-3,5-difluorophenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22385292
2-butyl-6-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383401
2-[4-[4-(difluoromethoxy)-3-fluorophenyl]-3,5-difluorophenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22385149
(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-[4-(4-fluorophenyl)phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809496
2-[2-(4-hexylcyclohexyl)ethyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837354
(2R,4aR,8aR)-2-[3,5-difluoro-4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20808914
2-[4-(3,5-difluorophenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383404
1,6-difluoro-3-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
CID 142649672
(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

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,8aR)-2-[3,5-difluoro-4-(3-fluorophenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of (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) is (2R,4aR,8aR)-2-[3,5-difluoro-4-(3-fluorophenyl)phenyl]-6-hexyl-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-(3-fluorophenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for (2R,4aR,8aR)-2-[3,5-difluoro-4-(3-fluorophenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCCCCCC1CC[C@@H]2C[C@H](c3cc(F)c(-c4cccc(F)c4)c(F)c3)CC[C@@H]2C1.
What is the InChIKey of (2R,4aR,8aR)-2-[3,5-difluoro-4-(3-fluorophenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is ZYDXUWQCYIFFBH-QPVBMBBTSA-N. The full InChI is InChI=1S/C28H35F3/c1-2-3-4-5-7-19-10-11-21-15-22(13-12-20(21)14-19)24-17-26(30)28(27(31)18-24)23-8-6-9-25(29)16-23/h6,8-9,16-22H,2-5,7,10-15H2,1H3/t19?,20-,21-,22-/m1/s1.
What are the key properties of (2R,4aR,8aR)-2-[3,5-difluoro-4-(3-fluorophenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
(2R,4aR,8aR)-2-[3,5-difluoro-4-(3-fluorophenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 428.58 g/mol, XLogP of 9.04, 7 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-(3-fluorophenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 20808942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).