1-(4,4-difluorocyclohexyl)-4-[2-[4-[(E)-non-1-enyl]phenyl]ethynyl]benzene

C29H34F2 — CID 139730020

IUPAC1-(4,4-difluorocyclohexyl)-4-[2-[4-[(E)-non-1-enyl]phenyl]ethynyl]benzene
SMILESCCCCCCC/C=C/c1ccc(C#Cc2ccc(C3CCC(F)(F)CC3)cc2)cc1
InChIInChI=1S/C29H34F2/c1-2-3-4-5-6-7-8-9-24-10-12-25(13-11-24)14-15-26-16-18-27(19-17-26)28-20-22-29(30,31)23-21-28/h8-13,16-19,28H,2-7,20-23H2,1H3/b9-8+
InChIKeyYUENAOTXXJBDFB-CMDGGOBGSA-N
MW420.59 g/mol
LogP8.75
Rot. Bonds8

About 1-(4,4-difluorocyclohexyl)-4-[2-[4-[(E)-non-1-enyl]phenyl]ethynyl]benzene

1-(4,4-difluorocyclohexyl)-4-[2-[4-[(E)-non-1-enyl]phenyl]ethynyl]benzene (PubChem CID 139730020) has the molecular formula C29H34F2 and a molecular weight of 420.59 g/mol. Its IUPAC name is 1-(4,4-difluorocyclohexyl)-4-[2-[4-[(E)-non-1-enyl]phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1-(4,4-difluorocyclohexyl)-4-[2-[4-[(E)-non-1-enyl]phenyl]ethynyl]benzene
PubChem CID139730020
Molecular FormulaC29H34F2
Molecular Weight420.59 g/mol
Exact Mass420.26
IUPAC Name1-(4,4-difluorocyclohexyl)-4-[2-[4-[(E)-non-1-enyl]phenyl]ethynyl]benzene
SMILESCCCCCCC/C=C/c1ccc(C#Cc2ccc(C3CCC(F)(F)CC3)cc2)cc1
InChIInChI=1S/C29H34F2/c1-2-3-4-5-6-7-8-9-24-10-12-25(13-11-24)14-15-26-16-18-27(19-17-26)28-20-22-29(30,31)23-21-28/h8-13,16-19,28H,2-7,20-23H2,1H3/b9-8+
InChIKeyYUENAOTXXJBDFB-CMDGGOBGSA-N
XLogP8.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.59
LogP ≤ 58.75
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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Related Compounds

1-(4,4-difluorocyclohexyl)-4-[4-[(E)-oct-1-enyl]phenyl]benzene
CID 22123874
2-fluoro-1-[2-[4-(4-fluorocyclohexyl)phenyl]ethynyl]-4-[(E)-undec-1-enyl]benzene
CID 139730064
1-[4-(4,4-difluorocyclohexyl)phenyl]-2,3-difluoro-4-[(E)-non-1-enyl]benzene
CID 22123891
1-[4-(4,4-difluorocyclohexyl)phenyl]-2,3-difluoro-4-[(E)-oct-1-enyl]benzene
CID 22123943
1-[(E)-but-1-enyl]-4-[2-[4-(4-fluorocyclohexyl)phenyl]ethynyl]benzene
CID 139729983
4-[(Z)-oct-1-enyl]benzonitrile
CID 10632395
1-[2-[4-(4,4-difluorocyclohexyl)phenyl]ethynyl]-2-fluoro-4-[(E)-prop-1-enyl]benzene
CID 139730083
1-(4-heptylcyclohexyl)-4-(5,5,5-trifluoropent-1-enyl)benzene
CID 54292273
1-(4,4-difluorocyclohexyl)-4-[4-[(Z)-prop-1-enyl]phenyl]benzene
CID 70185336
1-[2-(4-butylcyclohexyl)ethyl]-4-[2-[4-[(E)-pent-1-enyl]phenyl]ethynyl]benzene
CID 139788019
1-decoxy-2,3-difluoro-4-[2-[4-[(E)-hept-1-enyl]phenyl]ethynyl]benzene
CID 22922837
1-(4-fluorocyclohexyl)-4-[4-[(E)-pent-1-enyl]phenyl]benzene
CID 22123950

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluorocyclohexyl)-4-[2-[4-[(E)-non-1-enyl]phenyl]ethynyl]benzene?
The IUPAC name of 1-(4,4-difluorocyclohexyl)-4-[2-[4-[(E)-non-1-enyl]phenyl]ethynyl]benzene (CID 139730020) is 1-(4,4-difluorocyclohexyl)-4-[2-[4-[(E)-non-1-enyl]phenyl]ethynyl]benzene.
What is the SMILES notation for 1-(4,4-difluorocyclohexyl)-4-[2-[4-[(E)-non-1-enyl]phenyl]ethynyl]benzene?
The canonical SMILES for 1-(4,4-difluorocyclohexyl)-4-[2-[4-[(E)-non-1-enyl]phenyl]ethynyl]benzene is CCCCCCC/C=C/c1ccc(C#Cc2ccc(C3CCC(F)(F)CC3)cc2)cc1.
What is the InChIKey of 1-(4,4-difluorocyclohexyl)-4-[2-[4-[(E)-non-1-enyl]phenyl]ethynyl]benzene?
The InChIKey is YUENAOTXXJBDFB-CMDGGOBGSA-N. The full InChI is InChI=1S/C29H34F2/c1-2-3-4-5-6-7-8-9-24-10-12-25(13-11-24)14-15-26-16-18-27(19-17-26)28-20-22-29(30,31)23-21-28/h8-13,16-19,28H,2-7,20-23H2,1H3/b9-8+.
What are the key properties of 1-(4,4-difluorocyclohexyl)-4-[2-[4-[(E)-non-1-enyl]phenyl]ethynyl]benzene?
1-(4,4-difluorocyclohexyl)-4-[2-[4-[(E)-non-1-enyl]phenyl]ethynyl]benzene has a molecular weight of 420.59 g/mol, XLogP of 8.75, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluorocyclohexyl)-4-[2-[4-[(E)-non-1-enyl]phenyl]ethynyl]benzene is sourced from PubChem (CID 139730020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).