5-fluoro-2-[4-[(1E)-hexa-1,5-dienyl]cyclohexyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene

C28H30F4 — CID 58839991

IUPAC5-fluoro-2-[4-[(1E)-hexa-1,5-dienyl]cyclohexyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene
SMILESC=CCC/C=C/C1CCC(C2CCc3c(ccc(-c4cc(F)c(F)c(F)c4)c3F)C2)CC1
InChIInChI=1S/C28H30F4/c1-2-3-4-5-6-18-7-9-19(10-8-18)20-11-13-23-21(15-20)12-14-24(27(23)31)22-16-25(29)28(32)26(30)17-22/h2,5-6,12,14,16-20H,1,3-4,7-11,13,15H2/b6-5+
InChIKeyRRNFHAJPXSBZQX-AATRIKPKSA-N
MW442.54 g/mol
LogP8.34
Rot. Bonds6

About 5-fluoro-2-[4-[(1E)-hexa-1,5-dienyl]cyclohexyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene

5-fluoro-2-[4-[(1E)-hexa-1,5-dienyl]cyclohexyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene (PubChem CID 58839991) has the molecular formula C28H30F4 and a molecular weight of 442.54 g/mol. Its IUPAC name is 5-fluoro-2-[4-[(1E)-hexa-1,5-dienyl]cyclohexyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name5-fluoro-2-[4-[(1E)-hexa-1,5-dienyl]cyclohexyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene
PubChem CID58839991
Molecular FormulaC28H30F4
Molecular Weight442.54 g/mol
Exact Mass442.23
IUPAC Name5-fluoro-2-[4-[(1E)-hexa-1,5-dienyl]cyclohexyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene
SMILESC=CCC/C=C/C1CCC(C2CCc3c(ccc(-c4cc(F)c(F)c(F)c4)c3F)C2)CC1
InChIInChI=1S/C28H30F4/c1-2-3-4-5-6-18-7-9-19(10-8-18)20-11-13-23-21(15-20)12-14-24(27(23)31)22-16-25(29)28(32)26(30)17-22/h2,5-6,12,14,16-20H,1,3-4,7-11,13,15H2/b6-5+
InChIKeyRRNFHAJPXSBZQX-AATRIKPKSA-N
XLogP8.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.54
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(4-ethylcyclohexyl)-5-fluoro-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene
CID 58840084
2-[4-(4-ethoxybutyl)cyclohexyl]-5-fluoro-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene
CID 58839903
5-fluoro-2-[4-[(E)-prop-1-enyl]cyclohexyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139852688
2-(4-butylcyclohexyl)-6-(3,4-difluorophenyl)-5-fluoro-1,2,3,4-tetrahydronaphthalene
CID 139852117
5,6,7-trifluoro-2-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4-tetrahydronaphthalene
CID 139849595
6-(4-chlorophenyl)-5-fluoro-2-(4-propylcyclohexyl)-1,2,3,4-tetrahydronaphthalene
CID 58840200
1-fluoro-6-[4-[(E)-prop-1-enyl]cyclohexyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 58840095
2-(4-ethenylcyclohexyl)-5-fluoro-6-[2-(4-fluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 139852235
1-cyclohexyl-4-hexa-1,5-dienylcyclohexane
CID 57115244
6-(2,3-difluorophenyl)-2-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4-tetrahydronaphthalene
CID 139853441
5-fluoro-6-(4-fluorophenyl)-2-(4-pentylcyclohexyl)-1,2,3,4-tetrahydronaphthalene
CID 139853005
6-but-3-enyl-5,7-difluoro-2-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
CID 139865771

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[4-[(1E)-hexa-1,5-dienyl]cyclohexyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 5-fluoro-2-[4-[(1E)-hexa-1,5-dienyl]cyclohexyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene (CID 58839991) is 5-fluoro-2-[4-[(1E)-hexa-1,5-dienyl]cyclohexyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 5-fluoro-2-[4-[(1E)-hexa-1,5-dienyl]cyclohexyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 5-fluoro-2-[4-[(1E)-hexa-1,5-dienyl]cyclohexyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene is C=CCC/C=C/C1CCC(C2CCc3c(ccc(-c4cc(F)c(F)c(F)c4)c3F)C2)CC1.
What is the InChIKey of 5-fluoro-2-[4-[(1E)-hexa-1,5-dienyl]cyclohexyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene?
The InChIKey is RRNFHAJPXSBZQX-AATRIKPKSA-N. The full InChI is InChI=1S/C28H30F4/c1-2-3-4-5-6-18-7-9-19(10-8-18)20-11-13-23-21(15-20)12-14-24(27(23)31)22-16-25(29)28(32)26(30)17-22/h2,5-6,12,14,16-20H,1,3-4,7-11,13,15H2/b6-5+.
What are the key properties of 5-fluoro-2-[4-[(1E)-hexa-1,5-dienyl]cyclohexyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene?
5-fluoro-2-[4-[(1E)-hexa-1,5-dienyl]cyclohexyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene has a molecular weight of 442.54 g/mol, XLogP of 8.34, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[4-[(1E)-hexa-1,5-dienyl]cyclohexyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 58839991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).