1,2-difluoro-6-[2-[2,3,5-trifluoro-4-(4-pentylcyclohexyl)phenyl]ethynyl]naphthalene

C29H27F5 — CID 139854648

IUPAC1,2-difluoro-6-[2-[2,3,5-trifluoro-4-(4-pentylcyclohexyl)phenyl]ethynyl]naphthalene
SMILESCCCCCC1CCC(c2c(F)cc(C#Cc3ccc4c(F)c(F)ccc4c3)c(F)c2F)CC1
InChIInChI=1S/C29H27F5/c1-2-3-4-5-18-6-10-20(11-7-18)26-25(31)17-22(27(32)29(26)34)12-8-19-9-14-23-21(16-19)13-15-24(30)28(23)33/h9,13-18,20H,2-7,10-11H2,1H3
InChIKeyJIAHUVHTBLSBIW-UHFFFAOYSA-N
MW470.53 g/mol
LogP8.79
Rot. Bonds5

About 1,2-difluoro-6-[2-[2,3,5-trifluoro-4-(4-pentylcyclohexyl)phenyl]ethynyl]naphthalene

1,2-difluoro-6-[2-[2,3,5-trifluoro-4-(4-pentylcyclohexyl)phenyl]ethynyl]naphthalene (PubChem CID 139854648) has the molecular formula C29H27F5 and a molecular weight of 470.53 g/mol. Its IUPAC name is 1,2-difluoro-6-[2-[2,3,5-trifluoro-4-(4-pentylcyclohexyl)phenyl]ethynyl]naphthalene.

Molecular Properties

Compound Name1,2-difluoro-6-[2-[2,3,5-trifluoro-4-(4-pentylcyclohexyl)phenyl]ethynyl]naphthalene
PubChem CID139854648
Molecular FormulaC29H27F5
Molecular Weight470.53 g/mol
Exact Mass470.20
IUPAC Name1,2-difluoro-6-[2-[2,3,5-trifluoro-4-(4-pentylcyclohexyl)phenyl]ethynyl]naphthalene
SMILESCCCCCC1CCC(c2c(F)cc(C#Cc3ccc4c(F)c(F)ccc4c3)c(F)c2F)CC1
InChIInChI=1S/C29H27F5/c1-2-3-4-5-18-6-10-20(11-7-18)26-25(31)17-22(27(32)29(26)34)12-8-19-9-14-23-21(16-19)13-15-24(30)28(23)33/h9,13-18,20H,2-7,10-11H2,1H3
InChIKeyJIAHUVHTBLSBIW-UHFFFAOYSA-N
XLogP8.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.53
LogP ≤ 58.79
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_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-[2-[4-(4-ethylcyclohexyl)-2,3,5-trifluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139854076
6-[2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]ethynyl]-1,2-difluoronaphthalene
CID 139858313
6-[2-(4-ethylphenyl)ethynyl]-1-fluoro-2-(4-hexylcyclohexyl)naphthalene
CID 139876622
1-fluoro-2-(4-heptylcyclohexyl)-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139876198
1,2-difluoro-6-[2-[2-fluoro-4-[4-(3-methoxypropyl)cyclohexyl]phenyl]ethynyl]naphthalene
CID 139859357
1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-6-(4-hexylcyclohexyl)naphthalene
CID 139851371
2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]phenyl]-5-pentyl-1,3-dioxane
CID 139859439
1,2-difluoro-6-[4-(4-hexylcyclohexyl)cyclohexyl]naphthalene
CID 139850164
6-[2-[4-(4-butylcyclohexyl)-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139859513
2-[2-(4-butylphenyl)ethynyl]-1-fluoro-6-(4-hexylcyclohexyl)naphthalene
CID 139877114
1-fluoro-2-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-6-propylnaphthalene
CID 139877385
1-fluoro-6-(4-heptylcyclohexyl)-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]naphthalene
CID 139851400

Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-6-[2-[2,3,5-trifluoro-4-(4-pentylcyclohexyl)phenyl]ethynyl]naphthalene?
The IUPAC name of 1,2-difluoro-6-[2-[2,3,5-trifluoro-4-(4-pentylcyclohexyl)phenyl]ethynyl]naphthalene (CID 139854648) is 1,2-difluoro-6-[2-[2,3,5-trifluoro-4-(4-pentylcyclohexyl)phenyl]ethynyl]naphthalene.
What is the SMILES notation for 1,2-difluoro-6-[2-[2,3,5-trifluoro-4-(4-pentylcyclohexyl)phenyl]ethynyl]naphthalene?
The canonical SMILES for 1,2-difluoro-6-[2-[2,3,5-trifluoro-4-(4-pentylcyclohexyl)phenyl]ethynyl]naphthalene is CCCCCC1CCC(c2c(F)cc(C#Cc3ccc4c(F)c(F)ccc4c3)c(F)c2F)CC1.
What is the InChIKey of 1,2-difluoro-6-[2-[2,3,5-trifluoro-4-(4-pentylcyclohexyl)phenyl]ethynyl]naphthalene?
The InChIKey is JIAHUVHTBLSBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F5/c1-2-3-4-5-18-6-10-20(11-7-18)26-25(31)17-22(27(32)29(26)34)12-8-19-9-14-23-21(16-19)13-15-24(30)28(23)33/h9,13-18,20H,2-7,10-11H2,1H3.
What are the key properties of 1,2-difluoro-6-[2-[2,3,5-trifluoro-4-(4-pentylcyclohexyl)phenyl]ethynyl]naphthalene?
1,2-difluoro-6-[2-[2,3,5-trifluoro-4-(4-pentylcyclohexyl)phenyl]ethynyl]naphthalene has a molecular weight of 470.53 g/mol, XLogP of 8.79, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-6-[2-[2,3,5-trifluoro-4-(4-pentylcyclohexyl)phenyl]ethynyl]naphthalene is sourced from PubChem (CID 139854648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).