3-[(2R,4aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-7-but-3-enyl-1,2,8-trifluoronaphthalene

C27H33F3 — CID 20807500

IUPAC3-[(2R,4aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-7-but-3-enyl-1,2,8-trifluoronaphthalene
SMILESC=CCCc1ccc2cc([C@@H]3CC[C@@H]4CC(CCC)CCC4C3)c(F)c(F)c2c1F
InChIInChI=1S/C27H33F3/c1-3-5-7-18-10-13-22-16-23(26(29)27(30)24(22)25(18)28)21-12-11-19-14-17(6-4-2)8-9-20(19)15-21/h3,10,13,16-17,19-21H,1,4-9,11-12,14-15H2,2H3/t17?,19-,20?,21-/m1/s1
InChIKeyXLEAVWHDGHLPQZ-BCKAPOECSA-N
MW414.56 g/mol
LogP8.48
Rot. Bonds6

About 3-[(2R,4aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-7-but-3-enyl-1,2,8-trifluoronaphthalene

3-[(2R,4aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-7-but-3-enyl-1,2,8-trifluoronaphthalene (PubChem CID 20807500) has the molecular formula C27H33F3 and a molecular weight of 414.56 g/mol. Its IUPAC name is 3-[(2R,4aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-7-but-3-enyl-1,2,8-trifluoronaphthalene.

Molecular Properties

Compound Name3-[(2R,4aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-7-but-3-enyl-1,2,8-trifluoronaphthalene
PubChem CID20807500
Molecular FormulaC27H33F3
Molecular Weight414.56 g/mol
Exact Mass414.25
IUPAC Name3-[(2R,4aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-7-but-3-enyl-1,2,8-trifluoronaphthalene
SMILESC=CCCc1ccc2cc([C@@H]3CC[C@@H]4CC(CCC)CCC4C3)c(F)c(F)c2c1F
InChIInChI=1S/C27H33F3/c1-3-5-7-18-10-13-22-16-23(26(29)27(30)24(22)25(18)28)21-12-11-19-14-17(6-4-2)8-9-20(19)15-21/h3,10,13,16-17,19-21H,1,4-9,11-12,14-15H2,2H3/t17?,19-,20?,21-/m1/s1
InChIKeyXLEAVWHDGHLPQZ-BCKAPOECSA-N
XLogP8.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.56
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3-[(2R,4aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-7-but-3-enyl-1,2,8-trifluoronaphthalene with MolForge

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Related Compounds

1,2,8-trifluoro-7-[(E)-pent-3-enyl]-3-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
CID 22383605
2-but-3-enyl-1,7-difluoro-6-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
CID 22383010
2-[4-(4-but-3-enyl-2,3-difluorophenyl)cyclohexyl]-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139869023
6-[(2R,4aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,8-difluoro-2-[(E)-pent-3-enyl]naphthalene
CID 20807754
7-[(E)-but-2-enoxy]-1,2,8-trifluoro-3-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
CID 70228369
3-but-3-enyl-1,2,8-trifluoro-7-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
CID 22383792
2-[4-(4-but-3-enyl-2,3-difluorophenyl)cyclohexyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139866782
2-but-3-enyl-6-[4-[2-(4-but-3-enyl-2,3-difluorophenyl)ethynyl]-2,3-difluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868016
6-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-but-3-enyl-1-fluoronaphthalene
CID 20807793
3-(4-ethylcyclohexyl)-1,2,8-trifluoro-7-propylnaphthalene
CID 139861965
3-[(2R,4aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,8-trifluoro-7-methoxynaphthalene
CID 20807504
2-but-3-enyl-6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-fluoronaphthalene
CID 22384888

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,4aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-7-but-3-enyl-1,2,8-trifluoronaphthalene?
The IUPAC name of 3-[(2R,4aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-7-but-3-enyl-1,2,8-trifluoronaphthalene (CID 20807500) is 3-[(2R,4aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-7-but-3-enyl-1,2,8-trifluoronaphthalene.
What is the SMILES notation for 3-[(2R,4aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-7-but-3-enyl-1,2,8-trifluoronaphthalene?
The canonical SMILES for 3-[(2R,4aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-7-but-3-enyl-1,2,8-trifluoronaphthalene is C=CCCc1ccc2cc([C@@H]3CC[C@@H]4CC(CCC)CCC4C3)c(F)c(F)c2c1F.
What is the InChIKey of 3-[(2R,4aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-7-but-3-enyl-1,2,8-trifluoronaphthalene?
The InChIKey is XLEAVWHDGHLPQZ-BCKAPOECSA-N. The full InChI is InChI=1S/C27H33F3/c1-3-5-7-18-10-13-22-16-23(26(29)27(30)24(22)25(18)28)21-12-11-19-14-17(6-4-2)8-9-20(19)15-21/h3,10,13,16-17,19-21H,1,4-9,11-12,14-15H2,2H3/t17?,19-,20?,21-/m1/s1.
What are the key properties of 3-[(2R,4aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-7-but-3-enyl-1,2,8-trifluoronaphthalene?
3-[(2R,4aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-7-but-3-enyl-1,2,8-trifluoronaphthalene has a molecular weight of 414.56 g/mol, XLogP of 8.48, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,4aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-7-but-3-enyl-1,2,8-trifluoronaphthalene is sourced from PubChem (CID 20807500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).