1,2-difluoro-6-[4-[2-(2-fluoro-4-pentylphenyl)ethynyl]cyclohexyl]naphthalene

C29H29F3 — CID 139846938

IUPAC1,2-difluoro-6-[4-[2-(2-fluoro-4-pentylphenyl)ethynyl]cyclohexyl]naphthalene
SMILESCCCCCc1ccc(C#CC2CCC(c3ccc4c(F)c(F)ccc4c3)CC2)c(F)c1
InChIInChI=1S/C29H29F3/c1-2-3-4-5-21-9-13-23(28(31)18-21)12-8-20-6-10-22(11-7-20)24-14-16-26-25(19-24)15-17-27(30)29(26)32/h9,13-20,22H,2-7,10-11H2,1H3
InChIKeyNIUGFNWMEJLIOI-UHFFFAOYSA-N
MW434.55 g/mol
LogP8.32
Rot. Bonds5

About 1,2-difluoro-6-[4-[2-(2-fluoro-4-pentylphenyl)ethynyl]cyclohexyl]naphthalene

1,2-difluoro-6-[4-[2-(2-fluoro-4-pentylphenyl)ethynyl]cyclohexyl]naphthalene (PubChem CID 139846938) has the molecular formula C29H29F3 and a molecular weight of 434.55 g/mol. Its IUPAC name is 1,2-difluoro-6-[4-[2-(2-fluoro-4-pentylphenyl)ethynyl]cyclohexyl]naphthalene.

Molecular Properties

Compound Name1,2-difluoro-6-[4-[2-(2-fluoro-4-pentylphenyl)ethynyl]cyclohexyl]naphthalene
PubChem CID139846938
Molecular FormulaC29H29F3
Molecular Weight434.55 g/mol
Exact Mass434.22
IUPAC Name1,2-difluoro-6-[4-[2-(2-fluoro-4-pentylphenyl)ethynyl]cyclohexyl]naphthalene
SMILESCCCCCc1ccc(C#CC2CCC(c3ccc4c(F)c(F)ccc4c3)CC2)c(F)c1
InChIInChI=1S/C29H29F3/c1-2-3-4-5-21-9-13-23(28(31)18-21)12-8-20-6-10-22(11-7-20)24-14-16-26-25(19-24)15-17-27(30)29(26)32/h9,13-20,22H,2-7,10-11H2,1H3
InChIKeyNIUGFNWMEJLIOI-UHFFFAOYSA-N
XLogP8.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.55
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

6-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]cyclohexyl]-2,3-difluoronaphthalene
CID 139846656
1,2-difluoro-6-[4-(4-hexylphenyl)cyclohexyl]naphthalene
CID 139846714
6-[4-[2-(2,6-difluoro-4-pentylphenyl)ethynyl]cyclohexyl]-2,3-difluoronaphthalene
CID 139847060
2,3-difluoro-6-[4-[2-(4-heptylphenyl)ethynyl]cyclohexyl]naphthalene
CID 139847149
6-[2-(4-butyl-2-fluorophenyl)ethynyl]-1,2-difluoronaphthalene
CID 139847324
2,3,6-trifluoro-5-[2-[4-(4-hexylphenyl)cyclohexyl]ethynyl]pyridine
CID 23190534
2-[2-(4-butylphenyl)ethynyl]-1-fluoro-6-(4-hexylcyclohexyl)naphthalene
CID 139877114
1,2-difluoro-6-[4-(4-hexylcyclohexyl)cyclohexyl]naphthalene
CID 139850164
5-heptyl-2-[2-[4-(4-methylphenyl)cyclohexyl]ethynyl]benzonitrile
CID 19984310
2,3-difluoro-6-[4-(4-hexylphenyl)cyclohexyl]naphthalene
CID 139846844
2-(4-methylcyclohexyl)-6-pentylnaphthalene
CID 20500456
3-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]-2,6-difluoropyridine;2,6-difluoro-3-[2-[4-(4-propylphenyl)cyclohexyl]ethynyl]pyridine
CID 67924036

Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-6-[4-[2-(2-fluoro-4-pentylphenyl)ethynyl]cyclohexyl]naphthalene?
The IUPAC name of 1,2-difluoro-6-[4-[2-(2-fluoro-4-pentylphenyl)ethynyl]cyclohexyl]naphthalene (CID 139846938) is 1,2-difluoro-6-[4-[2-(2-fluoro-4-pentylphenyl)ethynyl]cyclohexyl]naphthalene.
What is the SMILES notation for 1,2-difluoro-6-[4-[2-(2-fluoro-4-pentylphenyl)ethynyl]cyclohexyl]naphthalene?
The canonical SMILES for 1,2-difluoro-6-[4-[2-(2-fluoro-4-pentylphenyl)ethynyl]cyclohexyl]naphthalene is CCCCCc1ccc(C#CC2CCC(c3ccc4c(F)c(F)ccc4c3)CC2)c(F)c1.
What is the InChIKey of 1,2-difluoro-6-[4-[2-(2-fluoro-4-pentylphenyl)ethynyl]cyclohexyl]naphthalene?
The InChIKey is NIUGFNWMEJLIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3/c1-2-3-4-5-21-9-13-23(28(31)18-21)12-8-20-6-10-22(11-7-20)24-14-16-26-25(19-24)15-17-27(30)29(26)32/h9,13-20,22H,2-7,10-11H2,1H3.
What are the key properties of 1,2-difluoro-6-[4-[2-(2-fluoro-4-pentylphenyl)ethynyl]cyclohexyl]naphthalene?
1,2-difluoro-6-[4-[2-(2-fluoro-4-pentylphenyl)ethynyl]cyclohexyl]naphthalene has a molecular weight of 434.55 g/mol, XLogP of 8.32, 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-[4-[2-(2-fluoro-4-pentylphenyl)ethynyl]cyclohexyl]naphthalene is sourced from PubChem (CID 139846938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).