2-(3,5-difluorophenyl)-6-[(E)-pent-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C21H28F2 — CID 22384064

IUPAC2-(3,5-difluorophenyl)-6-[(E)-pent-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCC/C=C/C1CCC2CC(c3cc(F)cc(F)c3)CCC2C1
InChIInChI=1S/C21H28F2/c1-2-3-4-5-15-6-7-17-11-18(9-8-16(17)10-15)19-12-20(22)14-21(23)13-19/h4-5,12-18H,2-3,6-11H2,1H3/b5-4+
InChIKeyCCUNTWHYSWGLGZ-SNAWJCMRSA-N
MW318.45 g/mol
LogP6.62
Rot. Bonds4

About 2-(3,5-difluorophenyl)-6-[(E)-pent-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-(3,5-difluorophenyl)-6-[(E)-pent-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 22384064) has the molecular formula C21H28F2 and a molecular weight of 318.45 g/mol. Its IUPAC name is 2-(3,5-difluorophenyl)-6-[(E)-pent-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name2-(3,5-difluorophenyl)-6-[(E)-pent-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID22384064
Molecular FormulaC21H28F2
Molecular Weight318.45 g/mol
Exact Mass318.22
IUPAC Name2-(3,5-difluorophenyl)-6-[(E)-pent-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCC/C=C/C1CCC2CC(c3cc(F)cc(F)c3)CCC2C1
InChIInChI=1S/C21H28F2/c1-2-3-4-5-15-6-7-17-11-18(9-8-16(17)10-15)19-12-20(22)14-21(23)13-19/h4-5,12-18H,2-3,6-11H2,1H3/b5-4+
InChIKeyCCUNTWHYSWGLGZ-SNAWJCMRSA-N
XLogP6.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.45
LogP ≤ 56.62
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-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-7-[(E)-pent-1-enyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 22045362
2-(4-chloro-3-fluorophenyl)-7-[(E)-pent-1-enyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 22045322
1,3-difluoro-5-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]-2-(trifluoromethyl)benzene
CID 67589506
2-(3,5-difluorophenyl)-6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837135
1,3-difluoro-5-[4-(4-pent-1-enylcyclohexyl)cyclohexen-1-yl]benzene
CID 139890200
(2R,4aR,8aR)-2-but-3-enyl-6-(3,5-difluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809660
(4aR,6R,8aR)-2-(4-but-2-enoxy-3,5-difluorophenyl)-6-prop-1-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 90721636
2-(3,5-difluoro-4-methoxyphenyl)-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384362
1,2-difluoro-4-(3-pent-1-enylcyclohexyl)benzene
CID 57091886
1,2-difluoro-4-[4-[4-[(E)-hept-1-enyl]cyclohexyl]cyclohexyl]benzene
CID 19779944
2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22382930
2-[4-(3,5-difluorophenyl)-3,5-difluorophenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22382914

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-difluorophenyl)-6-[(E)-pent-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of 2-(3,5-difluorophenyl)-6-[(E)-pent-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 22384064) is 2-(3,5-difluorophenyl)-6-[(E)-pent-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for 2-(3,5-difluorophenyl)-6-[(E)-pent-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for 2-(3,5-difluorophenyl)-6-[(E)-pent-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCC/C=C/C1CCC2CC(c3cc(F)cc(F)c3)CCC2C1.
What is the InChIKey of 2-(3,5-difluorophenyl)-6-[(E)-pent-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is CCUNTWHYSWGLGZ-SNAWJCMRSA-N. The full InChI is InChI=1S/C21H28F2/c1-2-3-4-5-15-6-7-17-11-18(9-8-16(17)10-15)19-12-20(22)14-21(23)13-19/h4-5,12-18H,2-3,6-11H2,1H3/b5-4+.
What are the key properties of 2-(3,5-difluorophenyl)-6-[(E)-pent-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
2-(3,5-difluorophenyl)-6-[(E)-pent-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 318.45 g/mol, XLogP of 6.62, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-difluorophenyl)-6-[(E)-pent-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 22384064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).