6-[2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]ethynyl]-1,2-difluoronaphthalene

C30H32F2 — CID 139858313

IUPAC6-[2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]ethynyl]-1,2-difluoronaphthalene
SMILESCCCCC1CCC(CCc2ccc(C#Cc3ccc4c(F)c(F)ccc4c3)cc2)CC1
InChIInChI=1S/C30H32F2/c1-2-3-4-22-5-7-23(8-6-22)9-10-24-11-13-25(14-12-24)15-16-26-17-19-28-27(21-26)18-20-29(31)30(28)32/h11-14,17-23H,2-10H2,1H3
InChIKeyBVCGXAKULJSIKJ-UHFFFAOYSA-N
MW430.58 g/mol
LogP8.45
Rot. Bonds6

About 6-[2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]ethynyl]-1,2-difluoronaphthalene

6-[2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]ethynyl]-1,2-difluoronaphthalene (PubChem CID 139858313) has the molecular formula C30H32F2 and a molecular weight of 430.58 g/mol. Its IUPAC name is 6-[2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]ethynyl]-1,2-difluoronaphthalene.

Molecular Properties

Compound Name6-[2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]ethynyl]-1,2-difluoronaphthalene
PubChem CID139858313
Molecular FormulaC30H32F2
Molecular Weight430.58 g/mol
Exact Mass430.25
IUPAC Name6-[2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]ethynyl]-1,2-difluoronaphthalene
SMILESCCCCC1CCC(CCc2ccc(C#Cc3ccc4c(F)c(F)ccc4c3)cc2)CC1
InChIInChI=1S/C30H32F2/c1-2-3-4-22-5-7-23(8-6-22)9-10-24-11-13-25(14-12-24)15-16-26-17-19-28-27(21-26)18-20-29(31)30(28)32/h11-14,17-23H,2-10H2,1H3
InChIKeyBVCGXAKULJSIKJ-UHFFFAOYSA-N
XLogP8.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.58
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

6-[2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]ethynyl]-2-ethyl-1-fluoronaphthalene
CID 139876991
2-[2-(4-butylcyclohexyl)ethyl]-1-fluoro-6-[2-(4-hexylphenyl)ethynyl]naphthalene
CID 139876469
1-fluoro-2-hexyl-6-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876680
6-[2-(4-butylphenyl)ethynyl]-2-[2-(4-ethylcyclohexyl)ethyl]-1-fluoronaphthalene
CID 139876484
2-fluoro-6-[2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene
CID 139856901
1-fluoro-2-(4-heptylcyclohexyl)-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139876198
1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-[2-(4-methylcyclohexyl)ethyl]naphthalene
CID 139875999
1,2-difluoro-6-[2-[2-fluoro-4-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]phenyl]ethynyl]naphthalene
CID 139858980
6-[2-(4-butylcyclohexyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]naphthalene
CID 139850828
2-[2-(4-ethylphenyl)ethynyl]-1-fluoro-6-[2-(4-pentylcyclohexyl)ethyl]naphthalene
CID 139876297
2-[2-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]ethynyl]-1-fluoro-6-pentylnaphthalene
CID 139876591
1-fluoro-6-heptyl-2-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876314

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]ethynyl]-1,2-difluoronaphthalene?
The IUPAC name of 6-[2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]ethynyl]-1,2-difluoronaphthalene (CID 139858313) is 6-[2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]ethynyl]-1,2-difluoronaphthalene.
What is the SMILES notation for 6-[2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]ethynyl]-1,2-difluoronaphthalene?
The canonical SMILES for 6-[2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]ethynyl]-1,2-difluoronaphthalene is CCCCC1CCC(CCc2ccc(C#Cc3ccc4c(F)c(F)ccc4c3)cc2)CC1.
What is the InChIKey of 6-[2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]ethynyl]-1,2-difluoronaphthalene?
The InChIKey is BVCGXAKULJSIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2/c1-2-3-4-22-5-7-23(8-6-22)9-10-24-11-13-25(14-12-24)15-16-26-17-19-28-27(21-26)18-20-29(31)30(28)32/h11-14,17-23H,2-10H2,1H3.
What are the key properties of 6-[2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]ethynyl]-1,2-difluoronaphthalene?
6-[2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]ethynyl]-1,2-difluoronaphthalene has a molecular weight of 430.58 g/mol, XLogP of 8.45, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]ethynyl]-1,2-difluoronaphthalene is sourced from PubChem (CID 139858313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).