2-[4-[(E)-prop-1-enyl]cyclohexyl]-6-[2-(3,4,5-trifluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene

C27H27F3 — CID 139853568

IUPAC2-[4-[(E)-prop-1-enyl]cyclohexyl]-6-[2-(3,4,5-trifluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene
SMILESC/C=C/C1CCC(C2CCc3cc(C#Cc4cc(F)c(F)c(F)c4)ccc3C2)CC1
InChIInChI=1S/C27H27F3/c1-2-3-18-6-9-21(10-7-18)23-13-12-22-14-19(8-11-24(22)17-23)4-5-20-15-25(28)27(30)26(29)16-20/h2-3,8,11,14-16,18,21,23H,6-7,9-10,12-13,17H2,1H3/b3-2+
InChIKeyVSAZSQAANXAISI-NSCUHMNNSA-N
MW408.51 g/mol
LogP6.99
Rot. Bonds2

About 2-[4-[(E)-prop-1-enyl]cyclohexyl]-6-[2-(3,4,5-trifluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene

2-[4-[(E)-prop-1-enyl]cyclohexyl]-6-[2-(3,4,5-trifluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene (PubChem CID 139853568) has the molecular formula C27H27F3 and a molecular weight of 408.51 g/mol. Its IUPAC name is 2-[4-[(E)-prop-1-enyl]cyclohexyl]-6-[2-(3,4,5-trifluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name2-[4-[(E)-prop-1-enyl]cyclohexyl]-6-[2-(3,4,5-trifluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene
PubChem CID139853568
Molecular FormulaC27H27F3
Molecular Weight408.51 g/mol
Exact Mass408.21
IUPAC Name2-[4-[(E)-prop-1-enyl]cyclohexyl]-6-[2-(3,4,5-trifluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene
SMILESC/C=C/C1CCC(C2CCc3cc(C#Cc4cc(F)c(F)c(F)c4)ccc3C2)CC1
InChIInChI=1S/C27H27F3/c1-2-3-18-6-9-21(10-7-18)23-13-12-22-14-19(8-11-24(22)17-23)4-5-20-15-25(28)27(30)26(29)16-20/h2-3,8,11,14-16,18,21,23H,6-7,9-10,12-13,17H2,1H3/b3-2+
InChIKeyVSAZSQAANXAISI-NSCUHMNNSA-N
XLogP6.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.51
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

6-(2,3-difluorophenyl)-2-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4-tetrahydronaphthalene
CID 139853441
2-(4-ethenylcyclohexyl)-6-[2-(4-fluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 139852115
5,6,7-trifluoro-2-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4-tetrahydronaphthalene
CID 139849595
1-fluoro-6-[4-[(E)-prop-1-enyl]cyclohexyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 58840095
5-fluoro-2-[4-[(E)-prop-1-enyl]cyclohexyl]-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 139853585
6-[(E)-prop-1-enyl]-2-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,4-tetrahydronaphthalene
CID 22383907
2-(4-butylphenyl)-6-[2-(3,4,5-trifluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 139852995
2-[4-[2-(3,5-difluoro-4-methylphenyl)ethynyl]phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867340
1-[(E)-prop-1-enyl]-4-[(E)-2-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]ethenyl]cyclohexane
CID 59431504
5-fluoro-2-[4-[(E)-prop-1-enyl]cyclohexyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139852688
6-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-5-fluoro-2-[(E)-prop-1-enyl]-1,2,3,4-tetrahydronaphthalene
CID 58840082
2-[(4aR,6R,8aR)-6-prop-1-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-heptyl-1,2,3,4-tetrahydronaphthalene
CID 90685714

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-prop-1-enyl]cyclohexyl]-6-[2-(3,4,5-trifluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 2-[4-[(E)-prop-1-enyl]cyclohexyl]-6-[2-(3,4,5-trifluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene (CID 139853568) is 2-[4-[(E)-prop-1-enyl]cyclohexyl]-6-[2-(3,4,5-trifluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 2-[4-[(E)-prop-1-enyl]cyclohexyl]-6-[2-(3,4,5-trifluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 2-[4-[(E)-prop-1-enyl]cyclohexyl]-6-[2-(3,4,5-trifluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene is C/C=C/C1CCC(C2CCc3cc(C#Cc4cc(F)c(F)c(F)c4)ccc3C2)CC1.
What is the InChIKey of 2-[4-[(E)-prop-1-enyl]cyclohexyl]-6-[2-(3,4,5-trifluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene?
The InChIKey is VSAZSQAANXAISI-NSCUHMNNSA-N. The full InChI is InChI=1S/C27H27F3/c1-2-3-18-6-9-21(10-7-18)23-13-12-22-14-19(8-11-24(22)17-23)4-5-20-15-25(28)27(30)26(29)16-20/h2-3,8,11,14-16,18,21,23H,6-7,9-10,12-13,17H2,1H3/b3-2+.
What are the key properties of 2-[4-[(E)-prop-1-enyl]cyclohexyl]-6-[2-(3,4,5-trifluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene?
2-[4-[(E)-prop-1-enyl]cyclohexyl]-6-[2-(3,4,5-trifluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene has a molecular weight of 408.51 g/mol, XLogP of 6.99, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-prop-1-enyl]cyclohexyl]-6-[2-(3,4,5-trifluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139853568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).