1-[4-(4-butan-2-ylcyclohexyl)cyclohexyl]-2,3-difluoro-4-oct-1-yn-3-yloxybenzene

C30H44F2O — CID 90741661

IUPAC1-[4-(4-butan-2-ylcyclohexyl)cyclohexyl]-2,3-difluoro-4-oct-1-yn-3-yloxybenzene
SMILESC#CC(CCCCC)Oc1ccc(C2CCC(C3CCC(C(C)CC)CC3)CC2)c(F)c1F
InChIInChI=1S/C30H44F2O/c1-5-8-9-10-26(7-3)33-28-20-19-27(29(31)30(28)32)25-17-15-24(16-18-25)23-13-11-22(12-14-23)21(4)6-2/h3,19-26H,5-6,8-18H2,1-2,4H3
InChIKeyDTNZCWHIUCJWGA-UHFFFAOYSA-N
MW458.68 g/mol
LogP9.05
Rot. Bonds10

About 1-[4-(4-butan-2-ylcyclohexyl)cyclohexyl]-2,3-difluoro-4-oct-1-yn-3-yloxybenzene

1-[4-(4-butan-2-ylcyclohexyl)cyclohexyl]-2,3-difluoro-4-oct-1-yn-3-yloxybenzene (PubChem CID 90741661) has the molecular formula C30H44F2O and a molecular weight of 458.68 g/mol. Its IUPAC name is 1-[4-(4-butan-2-ylcyclohexyl)cyclohexyl]-2,3-difluoro-4-oct-1-yn-3-yloxybenzene.

Molecular Properties

Compound Name1-[4-(4-butan-2-ylcyclohexyl)cyclohexyl]-2,3-difluoro-4-oct-1-yn-3-yloxybenzene
PubChem CID90741661
Molecular FormulaC30H44F2O
Molecular Weight458.68 g/mol
Exact Mass458.34
IUPAC Name1-[4-(4-butan-2-ylcyclohexyl)cyclohexyl]-2,3-difluoro-4-oct-1-yn-3-yloxybenzene
SMILESC#CC(CCCCC)Oc1ccc(C2CCC(C3CCC(C(C)CC)CC3)CC2)c(F)c1F
InChIInChI=1S/C30H44F2O/c1-5-8-9-10-26(7-3)33-28-20-19-27(29(31)30(28)32)25-17-15-24(16-18-25)23-13-11-22(12-14-23)21(4)6-2/h3,19-26H,5-6,8-18H2,1-2,4H3
InChIKeyDTNZCWHIUCJWGA-UHFFFAOYSA-N
XLogP9.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.68
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[4-(4-butan-2-ylcyclohexyl)cyclohexyl]-2,3-difluoro-4-oct-1-yn-3-yloxybenzene with MolForge

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Related Compounds

2,3-difluoro-1-hept-1-yn-3-yloxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 123774503
2,3-difluoro-1-[(2R)-heptan-2-yl]oxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 134474882
1-butoxy-4-(4-cyclopentylcyclohexyl)-2,3-difluorobenzene
CID 118119063
1-[[4-(2,3-difluoro-4-heptan-2-yloxyphenyl)cyclohexyl]methyl]-4-methylcycloheptane
CID 144519837
1-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluoro-4-hexoxybenzene
CID 134358390
2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohexyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868521
1-ethoxy-2,3-difluoro-4-[4-[1-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzene
CID 19103586
2,3-difluoro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-pentoxybenzene
CID 134358391
2,3-difluoro-1-methoxy-4-(4-pentylcyclohexyl)benzene
CID 53418387
2,3-difluoro-1-[4-(4-heptylcyclohexyl)cyclohexyl]-4-propoxybenzene
CID 134358385
2,3-difluoro-1-methoxy-4-[4-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]cyclohexyl]benzene
CID 20621725
1-butoxy-4-[4-[4-(chloromethyl)cyclohexyl]cyclohexyl]-2,3-difluorobenzene
CID 66682966

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-butan-2-ylcyclohexyl)cyclohexyl]-2,3-difluoro-4-oct-1-yn-3-yloxybenzene?
The IUPAC name of 1-[4-(4-butan-2-ylcyclohexyl)cyclohexyl]-2,3-difluoro-4-oct-1-yn-3-yloxybenzene (CID 90741661) is 1-[4-(4-butan-2-ylcyclohexyl)cyclohexyl]-2,3-difluoro-4-oct-1-yn-3-yloxybenzene.
What is the SMILES notation for 1-[4-(4-butan-2-ylcyclohexyl)cyclohexyl]-2,3-difluoro-4-oct-1-yn-3-yloxybenzene?
The canonical SMILES for 1-[4-(4-butan-2-ylcyclohexyl)cyclohexyl]-2,3-difluoro-4-oct-1-yn-3-yloxybenzene is C#CC(CCCCC)Oc1ccc(C2CCC(C3CCC(C(C)CC)CC3)CC2)c(F)c1F.
What is the InChIKey of 1-[4-(4-butan-2-ylcyclohexyl)cyclohexyl]-2,3-difluoro-4-oct-1-yn-3-yloxybenzene?
The InChIKey is DTNZCWHIUCJWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44F2O/c1-5-8-9-10-26(7-3)33-28-20-19-27(29(31)30(28)32)25-17-15-24(16-18-25)23-13-11-22(12-14-23)21(4)6-2/h3,19-26H,5-6,8-18H2,1-2,4H3.
What are the key properties of 1-[4-(4-butan-2-ylcyclohexyl)cyclohexyl]-2,3-difluoro-4-oct-1-yn-3-yloxybenzene?
1-[4-(4-butan-2-ylcyclohexyl)cyclohexyl]-2,3-difluoro-4-oct-1-yn-3-yloxybenzene has a molecular weight of 458.68 g/mol, XLogP of 9.05, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-butan-2-ylcyclohexyl)cyclohexyl]-2,3-difluoro-4-oct-1-yn-3-yloxybenzene is sourced from PubChem (CID 90741661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).