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

C20H26F2 — CID 20809660

IUPAC(2R,4aR,8aR)-2-but-3-enyl-6-(3,5-difluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESC=CCC[C@@H]1CC[C@@H]2CC(c3cc(F)cc(F)c3)CC[C@@H]2C1
InChIInChI=1S/C20H26F2/c1-2-3-4-14-5-6-16-10-17(8-7-15(16)9-14)18-11-19(21)13-20(22)12-18/h2,11-17H,1,3-10H2/t14-,15-,16-,17?/m1/s1
InChIKeyQZQQXEYRRPKIAY-HJNZIYBASA-N
MW304.42 g/mol
LogP6.23
Rot. Bonds4

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

(2R,4aR,8aR)-2-but-3-enyl-6-(3,5-difluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 20809660) has the molecular formula C20H26F2 and a molecular weight of 304.42 g/mol. Its IUPAC name is (2R,4aR,8aR)-2-but-3-enyl-6-(3,5-difluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name(2R,4aR,8aR)-2-but-3-enyl-6-(3,5-difluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID20809660
Molecular FormulaC20H26F2
Molecular Weight304.42 g/mol
Exact Mass304.20
IUPAC Name(2R,4aR,8aR)-2-but-3-enyl-6-(3,5-difluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESC=CCC[C@@H]1CC[C@@H]2CC(c3cc(F)cc(F)c3)CC[C@@H]2C1
InChIInChI=1S/C20H26F2/c1-2-3-4-14-5-6-16-10-17(8-7-15(16)9-14)18-11-19(21)13-20(22)12-18/h2,11-17H,1,3-10H2/t14-,15-,16-,17?/m1/s1
InChIKeyQZQQXEYRRPKIAY-HJNZIYBASA-N
XLogP6.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.42
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (2R,4aR,8aR)-2-but-3-enyl-6-(3,5-difluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene with MolForge

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Related Compounds

2-but-3-enyl-6-(4-ethyl-3,5-difluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383347
(2R,4aS,4bS,8aS,10aR)-2-but-3-enyl-7-(4-chloro-3,5-difluorophenyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 21032732
2-but-3-enyl-6-[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867900
2-but-3-enyl-6-[3,5-difluoro-4-(4-methoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
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CID 139869738
2-but-3-enyl-6-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139866202
2-but-3-enyl-6-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3,5-difluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139869372
2-but-3-enyl-6-[3,5-difluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139869371
5-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,2,3-trifluorobenzene
CID 20625439
2-but-3-enyl-6-[3,5-difluoro-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139869402
(2R,4aR,8aR)-2-but-3-enyl-6-(4-propylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
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2-(4-but-3-enyl-3,5-difluorophenyl)-6-[2-(4-pentylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837291

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,8aR)-2-but-3-enyl-6-(3,5-difluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of (2R,4aR,8aR)-2-but-3-enyl-6-(3,5-difluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 20809660) is (2R,4aR,8aR)-2-but-3-enyl-6-(3,5-difluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for (2R,4aR,8aR)-2-but-3-enyl-6-(3,5-difluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for (2R,4aR,8aR)-2-but-3-enyl-6-(3,5-difluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C=CCC[C@@H]1CC[C@@H]2CC(c3cc(F)cc(F)c3)CC[C@@H]2C1.
What is the InChIKey of (2R,4aR,8aR)-2-but-3-enyl-6-(3,5-difluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is QZQQXEYRRPKIAY-HJNZIYBASA-N. The full InChI is InChI=1S/C20H26F2/c1-2-3-4-14-5-6-16-10-17(8-7-15(16)9-14)18-11-19(21)13-20(22)12-18/h2,11-17H,1,3-10H2/t14-,15-,16-,17?/m1/s1.
What are the key properties of (2R,4aR,8aR)-2-but-3-enyl-6-(3,5-difluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
(2R,4aR,8aR)-2-but-3-enyl-6-(3,5-difluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 304.42 g/mol, XLogP of 6.23, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,8aR)-2-but-3-enyl-6-(3,5-difluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 20809660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).