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

C22H26F2 — CID 139890205

IUPAC1-[4-(4-but-1-ynylcyclohexyl)cyclohexen-1-yl]-3,5-difluorobenzene
SMILESCCC#CC1CCC(C2CC=C(c3cc(F)cc(F)c3)CC2)CC1
InChIInChI=1S/C22H26F2/c1-2-3-4-16-5-7-17(8-6-16)18-9-11-19(12-10-18)20-13-21(23)15-22(24)14-20/h11,13-18H,2,5-10,12H2,1H3
InChIKeySYEYBZYQAXCJCX-UHFFFAOYSA-N
MW328.45 g/mol
LogP6.37
Rot. Bonds2

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

1-[4-(4-but-1-ynylcyclohexyl)cyclohexen-1-yl]-3,5-difluorobenzene (PubChem CID 139890205) has the molecular formula C22H26F2 and a molecular weight of 328.45 g/mol. Its IUPAC name is 1-[4-(4-but-1-ynylcyclohexyl)cyclohexen-1-yl]-3,5-difluorobenzene.

Molecular Properties

Compound Name1-[4-(4-but-1-ynylcyclohexyl)cyclohexen-1-yl]-3,5-difluorobenzene
PubChem CID139890205
Molecular FormulaC22H26F2
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name1-[4-(4-but-1-ynylcyclohexyl)cyclohexen-1-yl]-3,5-difluorobenzene
SMILESCCC#CC1CCC(C2CC=C(c3cc(F)cc(F)c3)CC2)CC1
InChIInChI=1S/C22H26F2/c1-2-3-4-16-5-7-17(8-6-16)18-9-11-19(12-10-18)20-13-21(23)15-22(24)14-20/h11,13-18H,2,5-10,12H2,1H3
InChIKeySYEYBZYQAXCJCX-UHFFFAOYSA-N
XLogP6.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.45
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-but-1-ynylcyclohexyl)cyclohexen-1-yl]-3,5-difluorobenzene?
The IUPAC name of 1-[4-(4-but-1-ynylcyclohexyl)cyclohexen-1-yl]-3,5-difluorobenzene (CID 139890205) is 1-[4-(4-but-1-ynylcyclohexyl)cyclohexen-1-yl]-3,5-difluorobenzene.
What is the SMILES notation for 1-[4-(4-but-1-ynylcyclohexyl)cyclohexen-1-yl]-3,5-difluorobenzene?
The canonical SMILES for 1-[4-(4-but-1-ynylcyclohexyl)cyclohexen-1-yl]-3,5-difluorobenzene is CCC#CC1CCC(C2CC=C(c3cc(F)cc(F)c3)CC2)CC1.
What is the InChIKey of 1-[4-(4-but-1-ynylcyclohexyl)cyclohexen-1-yl]-3,5-difluorobenzene?
The InChIKey is SYEYBZYQAXCJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2/c1-2-3-4-16-5-7-17(8-6-16)18-9-11-19(12-10-18)20-13-21(23)15-22(24)14-20/h11,13-18H,2,5-10,12H2,1H3.
What are the key properties of 1-[4-(4-but-1-ynylcyclohexyl)cyclohexen-1-yl]-3,5-difluorobenzene?
1-[4-(4-but-1-ynylcyclohexyl)cyclohexen-1-yl]-3,5-difluorobenzene has a molecular weight of 328.45 g/mol, XLogP of 6.37, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-but-1-ynylcyclohexyl)cyclohexen-1-yl]-3,5-difluorobenzene is sourced from PubChem (CID 139890205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).