1,2-difluoro-4-[4-[2-(4-pent-4-enylcyclohexyl)ethynyl]phenyl]benzene

C25H26F2 — CID 19386448

IUPAC1,2-difluoro-4-[4-[2-(4-pent-4-enylcyclohexyl)ethynyl]phenyl]benzene
SMILESC=CCCCC1CCC(C#Cc2ccc(-c3ccc(F)c(F)c3)cc2)CC1
InChIInChI=1S/C25H26F2/c1-2-3-4-5-19-6-8-20(9-7-19)10-11-21-12-14-22(15-13-21)23-16-17-24(26)25(27)18-23/h2,12-20H,1,3-9H2
InChIKeyBWLWQJKKZGOGQU-UHFFFAOYSA-N
MW364.48 g/mol
LogP7.15
Rot. Bonds5

About 1,2-difluoro-4-[4-[2-(4-pent-4-enylcyclohexyl)ethynyl]phenyl]benzene

1,2-difluoro-4-[4-[2-(4-pent-4-enylcyclohexyl)ethynyl]phenyl]benzene (PubChem CID 19386448) has the molecular formula C25H26F2 and a molecular weight of 364.48 g/mol. Its IUPAC name is 1,2-difluoro-4-[4-[2-(4-pent-4-enylcyclohexyl)ethynyl]phenyl]benzene.

Molecular Properties

Compound Name1,2-difluoro-4-[4-[2-(4-pent-4-enylcyclohexyl)ethynyl]phenyl]benzene
PubChem CID19386448
Molecular FormulaC25H26F2
Molecular Weight364.48 g/mol
Exact Mass364.20
IUPAC Name1,2-difluoro-4-[4-[2-(4-pent-4-enylcyclohexyl)ethynyl]phenyl]benzene
SMILESC=CCCCC1CCC(C#Cc2ccc(-c3ccc(F)c(F)c3)cc2)CC1
InChIInChI=1S/C25H26F2/c1-2-3-4-5-19-6-8-20(9-7-19)10-11-21-12-14-22(15-13-21)23-16-17-24(26)25(27)18-23/h2,12-20H,1,3-9H2
InChIKeyBWLWQJKKZGOGQU-UHFFFAOYSA-N
XLogP7.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.48
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[2-(4-but-3-enylcyclohexyl)ethynyl]phenyl]-1,2-difluorobenzene
CID 19386421
1-chloro-2-fluoro-4-[4-[2-(4-pent-4-enylcyclohexyl)ethynyl]phenyl]benzene
CID 19386284
2-[2-[4-(4-chloro-3-fluorophenyl)phenyl]ethynyl]-5-pent-4-enyl-1,3-dioxane
CID 19386475
2,6-difluoro-4-[4-[2-(4-propylcyclohexyl)ethynyl]phenyl]aniline
CID 167218017
1,2-difluoro-4-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]benzene
CID 139724806
4-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-1,2-difluorobenzene
CID 139799047
2-(3,4-difluorophenyl)-5-[2-(4-propylcyclohexyl)ethynyl]pyrimidine
CID 19386309
1,2-difluoro-4-[4-[4-(5-fluoropent-4-enyl)cyclohexyl]phenyl]benzene
CID 54546268
1-[2-(4-but-3-enylcyclohexyl)ethyl]-4-[2-[4-(trifluoromethyl)cyclohexyl]ethynyl]benzene
CID 70209835
1,4-bis[2-(4-pentylcyclohexyl)ethynyl]benzene
CID 19983762
4-[4-[2-(4-decylcyclohexyl)ethynyl]phenyl]benzonitrile
CID 19984362
[4-(4-pent-4-enylcyclohexyl)cyclohexyl] 3,4-difluorobenzoate
CID 54456824

Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-4-[4-[2-(4-pent-4-enylcyclohexyl)ethynyl]phenyl]benzene?
The IUPAC name of 1,2-difluoro-4-[4-[2-(4-pent-4-enylcyclohexyl)ethynyl]phenyl]benzene (CID 19386448) is 1,2-difluoro-4-[4-[2-(4-pent-4-enylcyclohexyl)ethynyl]phenyl]benzene.
What is the SMILES notation for 1,2-difluoro-4-[4-[2-(4-pent-4-enylcyclohexyl)ethynyl]phenyl]benzene?
The canonical SMILES for 1,2-difluoro-4-[4-[2-(4-pent-4-enylcyclohexyl)ethynyl]phenyl]benzene is C=CCCCC1CCC(C#Cc2ccc(-c3ccc(F)c(F)c3)cc2)CC1.
What is the InChIKey of 1,2-difluoro-4-[4-[2-(4-pent-4-enylcyclohexyl)ethynyl]phenyl]benzene?
The InChIKey is BWLWQJKKZGOGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2/c1-2-3-4-5-19-6-8-20(9-7-19)10-11-21-12-14-22(15-13-21)23-16-17-24(26)25(27)18-23/h2,12-20H,1,3-9H2.
What are the key properties of 1,2-difluoro-4-[4-[2-(4-pent-4-enylcyclohexyl)ethynyl]phenyl]benzene?
1,2-difluoro-4-[4-[2-(4-pent-4-enylcyclohexyl)ethynyl]phenyl]benzene has a molecular weight of 364.48 g/mol, XLogP of 7.15, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-4-[4-[2-(4-pent-4-enylcyclohexyl)ethynyl]phenyl]benzene is sourced from PubChem (CID 19386448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).