1-[4-(4-dec-1-ynylcyclohexyl)cyclohexen-1-yl]-3,5-difluorobenzene

C28H38F2 — CID 139890188

IUPAC1-[4-(4-dec-1-ynylcyclohexyl)cyclohexen-1-yl]-3,5-difluorobenzene
SMILESCCCCCCCCC#CC1CCC(C2CC=C(c3cc(F)cc(F)c3)CC2)CC1
InChIInChI=1S/C28H38F2/c1-2-3-4-5-6-7-8-9-10-22-11-13-23(14-12-22)24-15-17-25(18-16-24)26-19-27(29)21-28(30)20-26/h17,19-24H,2-8,11-16,18H2,1H3
InChIKeyYSYJANVMWUSUQU-UHFFFAOYSA-N
MW412.61 g/mol
LogP8.71
Rot. Bonds8

About 1-[4-(4-dec-1-ynylcyclohexyl)cyclohexen-1-yl]-3,5-difluorobenzene

1-[4-(4-dec-1-ynylcyclohexyl)cyclohexen-1-yl]-3,5-difluorobenzene (PubChem CID 139890188) has the molecular formula C28H38F2 and a molecular weight of 412.61 g/mol. Its IUPAC name is 1-[4-(4-dec-1-ynylcyclohexyl)cyclohexen-1-yl]-3,5-difluorobenzene.

Molecular Properties

Compound Name1-[4-(4-dec-1-ynylcyclohexyl)cyclohexen-1-yl]-3,5-difluorobenzene
PubChem CID139890188
Molecular FormulaC28H38F2
Molecular Weight412.61 g/mol
Exact Mass412.29
IUPAC Name1-[4-(4-dec-1-ynylcyclohexyl)cyclohexen-1-yl]-3,5-difluorobenzene
SMILESCCCCCCCCC#CC1CCC(C2CC=C(c3cc(F)cc(F)c3)CC2)CC1
InChIInChI=1S/C28H38F2/c1-2-3-4-5-6-7-8-9-10-22-11-13-23(14-12-22)24-15-17-25(18-16-24)26-19-27(29)21-28(30)20-26/h17,19-24H,2-8,11-16,18H2,1H3
InChIKeyYSYJANVMWUSUQU-UHFFFAOYSA-N
XLogP8.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.61
LogP ≤ 58.71
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-dec-1-ynylcyclohexyl)cyclohexen-1-yl]-3,5-difluorobenzene?
The IUPAC name of 1-[4-(4-dec-1-ynylcyclohexyl)cyclohexen-1-yl]-3,5-difluorobenzene (CID 139890188) is 1-[4-(4-dec-1-ynylcyclohexyl)cyclohexen-1-yl]-3,5-difluorobenzene.
What is the SMILES notation for 1-[4-(4-dec-1-ynylcyclohexyl)cyclohexen-1-yl]-3,5-difluorobenzene?
The canonical SMILES for 1-[4-(4-dec-1-ynylcyclohexyl)cyclohexen-1-yl]-3,5-difluorobenzene is CCCCCCCCC#CC1CCC(C2CC=C(c3cc(F)cc(F)c3)CC2)CC1.
What is the InChIKey of 1-[4-(4-dec-1-ynylcyclohexyl)cyclohexen-1-yl]-3,5-difluorobenzene?
The InChIKey is YSYJANVMWUSUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F2/c1-2-3-4-5-6-7-8-9-10-22-11-13-23(14-12-22)24-15-17-25(18-16-24)26-19-27(29)21-28(30)20-26/h17,19-24H,2-8,11-16,18H2,1H3.
What are the key properties of 1-[4-(4-dec-1-ynylcyclohexyl)cyclohexen-1-yl]-3,5-difluorobenzene?
1-[4-(4-dec-1-ynylcyclohexyl)cyclohexen-1-yl]-3,5-difluorobenzene has a molecular weight of 412.61 g/mol, XLogP of 8.71, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-dec-1-ynylcyclohexyl)cyclohexen-1-yl]-3,5-difluorobenzene is sourced from PubChem (CID 139890188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).