1-[2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]ethynyl]naphthalene

C28H28F2 — CID 18411092

IUPAC1-[2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]ethynyl]naphthalene
SMILESCCCCC1CCC(c2cc(F)c(C#Cc3cccc4ccccc34)c(F)c2)CC1
InChIInChI=1S/C28H28F2/c1-2-3-7-20-12-14-21(15-13-20)24-18-27(29)26(28(30)19-24)17-16-23-10-6-9-22-8-4-5-11-25(22)23/h4-6,8-11,18-21H,2-3,7,12-15H2,1H3
InChIKeyMGRXYCNJBJUUNO-UHFFFAOYSA-N
MW402.53 g/mol
LogP7.98
Rot. Bonds4

About 1-[2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]ethynyl]naphthalene

1-[2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]ethynyl]naphthalene (PubChem CID 18411092) has the molecular formula C28H28F2 and a molecular weight of 402.53 g/mol. Its IUPAC name is 1-[2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]ethynyl]naphthalene.

Molecular Properties

Compound Name1-[2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]ethynyl]naphthalene
PubChem CID18411092
Molecular FormulaC28H28F2
Molecular Weight402.53 g/mol
Exact Mass402.22
IUPAC Name1-[2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]ethynyl]naphthalene
SMILESCCCCC1CCC(c2cc(F)c(C#Cc3cccc4ccccc34)c(F)c2)CC1
InChIInChI=1S/C28H28F2/c1-2-3-7-20-12-14-21(15-13-20)24-18-27(29)26(28(30)19-24)17-16-23-10-6-9-22-8-4-5-11-25(22)23/h4-6,8-11,18-21H,2-3,7,12-15H2,1H3
InChIKeyMGRXYCNJBJUUNO-UHFFFAOYSA-N
XLogP7.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.53
LogP ≤ 57.98
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-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]ethynyl]-2,3-difluoronaphthalene
CID 139858588
5-(4-butylcyclohexyl)-1,3-difluoro-2-[2-(4-pentylphenyl)ethynyl]benzene
CID 101164600
4-[4-[3-(4-butylcyclohexyl)propyl]cyclohexyl]-2,6-difluorobenzonitrile
CID 139725215
4-(4-butylcyclohexyl)-1,2-difluorobenzene
CID 20677031
1,3-difluoro-2-[2-(4-pentylphenyl)ethynyl]-5-(4-propylcyclohexyl)benzene
CID 101164594
6-[2-[4-(4-butylcyclohexyl)-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139859513
1,3-difluoro-2-[2-(4-methylphenyl)ethynyl]-5-(4-propylcyclohexyl)benzene
CID 20625390
4-[4-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexyl]-1,2-difluorobenzene
CID 70499563
4-[4-[(4-butylcyclohexyl)methyl]cyclohexyl]-1,2-difluorobenzene
CID 139724444
1-[4-[3-(4-butylcyclohexyl)propyl]cyclohexyl]-3-fluorobenzene
CID 139725252
1,2-difluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzene
CID 587774
2,6-difluoro-4-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
CID 54532479

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]ethynyl]naphthalene?
The IUPAC name of 1-[2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]ethynyl]naphthalene (CID 18411092) is 1-[2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]ethynyl]naphthalene.
What is the SMILES notation for 1-[2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]ethynyl]naphthalene?
The canonical SMILES for 1-[2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]ethynyl]naphthalene is CCCCC1CCC(c2cc(F)c(C#Cc3cccc4ccccc34)c(F)c2)CC1.
What is the InChIKey of 1-[2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]ethynyl]naphthalene?
The InChIKey is MGRXYCNJBJUUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2/c1-2-3-7-20-12-14-21(15-13-20)24-18-27(29)26(28(30)19-24)17-16-23-10-6-9-22-8-4-5-11-25(22)23/h4-6,8-11,18-21H,2-3,7,12-15H2,1H3.
What are the key properties of 1-[2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]ethynyl]naphthalene?
1-[2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]ethynyl]naphthalene has a molecular weight of 402.53 g/mol, XLogP of 7.98, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]ethynyl]naphthalene is sourced from PubChem (CID 18411092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).