(4aR,6R,8aR)-2-(3,4-difluorophenyl)-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C18H22F2 — CID 20809609

IUPAC(4aR,6R,8aR)-2-(3,4-difluorophenyl)-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESC=C[C@@H]1CC[C@@H]2CC(c3ccc(F)c(F)c3)CC[C@@H]2C1
InChIInChI=1S/C18H22F2/c1-2-12-3-4-14-10-15(6-5-13(14)9-12)16-7-8-17(19)18(20)11-16/h2,7-8,11-15H,1,3-6,9-10H2/t12-,13-,14-,15?/m1/s1
InChIKeyOGKUUVSVACHIAV-CBNXCZCTSA-N
MW276.37 g/mol
LogP5.45
Rot. Bonds2

About (4aR,6R,8aR)-2-(3,4-difluorophenyl)-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

(4aR,6R,8aR)-2-(3,4-difluorophenyl)-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 20809609) has the molecular formula C18H22F2 and a molecular weight of 276.37 g/mol. Its IUPAC name is (4aR,6R,8aR)-2-(3,4-difluorophenyl)-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name(4aR,6R,8aR)-2-(3,4-difluorophenyl)-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID20809609
Molecular FormulaC18H22F2
Molecular Weight276.37 g/mol
Exact Mass276.17
IUPAC Name(4aR,6R,8aR)-2-(3,4-difluorophenyl)-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESC=C[C@@H]1CC[C@@H]2CC(c3ccc(F)c(F)c3)CC[C@@H]2C1
InChIInChI=1S/C18H22F2/c1-2-12-3-4-14-10-15(6-5-13(14)9-12)16-7-8-17(19)18(20)11-16/h2,7-8,11-15H,1,3-6,9-10H2/t12-,13-,14-,15?/m1/s1
InChIKeyOGKUUVSVACHIAV-CBNXCZCTSA-N
XLogP5.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.37
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-ethenyl-6-[4-(3,4,5-trifluorophenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139870057
2-[4-[2-(2,3-difluoro-4-prop-2-enoxyphenyl)ethynyl]-3-fluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867822
2-[4-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-3-fluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867505
2-[4-(4-chloro-3,5-difluorophenyl)-3,5-difluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868293
(2,3-difluoro-4-prop-2-enoxyphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-fluorobenzoate
CID 139868943
2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868571
4-[(4aR,6R,8aR)-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile
CID 20809719
2-ethenyl-6-(4-methoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384709
2-ethenyl-6-(4-ethylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384906
(3-fluoro-4-methylphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-fluorobenzoate
CID 139867146
(3-fluoro-4-methoxyphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-fluorobenzoate
CID 139867327
2-[4-[2-[4-[(E)-but-2-enoxy]-2-fluorophenyl]ethynyl]-3-fluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868805

Frequently Asked Questions

What is the IUPAC name of (4aR,6R,8aR)-2-(3,4-difluorophenyl)-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of (4aR,6R,8aR)-2-(3,4-difluorophenyl)-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 20809609) is (4aR,6R,8aR)-2-(3,4-difluorophenyl)-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for (4aR,6R,8aR)-2-(3,4-difluorophenyl)-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for (4aR,6R,8aR)-2-(3,4-difluorophenyl)-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C=C[C@@H]1CC[C@@H]2CC(c3ccc(F)c(F)c3)CC[C@@H]2C1.
What is the InChIKey of (4aR,6R,8aR)-2-(3,4-difluorophenyl)-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is OGKUUVSVACHIAV-CBNXCZCTSA-N. The full InChI is InChI=1S/C18H22F2/c1-2-12-3-4-14-10-15(6-5-13(14)9-12)16-7-8-17(19)18(20)11-16/h2,7-8,11-15H,1,3-6,9-10H2/t12-,13-,14-,15?/m1/s1.
What are the key properties of (4aR,6R,8aR)-2-(3,4-difluorophenyl)-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
(4aR,6R,8aR)-2-(3,4-difluorophenyl)-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 276.37 g/mol, XLogP of 5.45, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,8aR)-2-(3,4-difluorophenyl)-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 20809609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).