2-fluoro-1-[2-[4-(4-fluorocyclohexyl)phenyl]ethynyl]-4-[(E)-undec-1-enyl]benzene

C31H38F2 — CID 139730064

IUPAC2-fluoro-1-[2-[4-(4-fluorocyclohexyl)phenyl]ethynyl]-4-[(E)-undec-1-enyl]benzene
SMILESCCCCCCCCC/C=C/c1ccc(C#Cc2ccc(C3CCC(F)CC3)cc2)c(F)c1
InChIInChI=1S/C31H38F2/c1-2-3-4-5-6-7-8-9-10-11-26-15-19-29(31(33)24-26)18-14-25-12-16-27(17-13-25)28-20-22-30(32)23-21-28/h10-13,15-17,19,24,28,30H,2-9,20-23H2,1H3/b11-10+
InChIKeyYUTACHAMNMIDTJ-ZHACJKMWSA-N
MW448.64 g/mol
LogP9.38
Rot. Bonds10

About 2-fluoro-1-[2-[4-(4-fluorocyclohexyl)phenyl]ethynyl]-4-[(E)-undec-1-enyl]benzene

2-fluoro-1-[2-[4-(4-fluorocyclohexyl)phenyl]ethynyl]-4-[(E)-undec-1-enyl]benzene (PubChem CID 139730064) has the molecular formula C31H38F2 and a molecular weight of 448.64 g/mol. Its IUPAC name is 2-fluoro-1-[2-[4-(4-fluorocyclohexyl)phenyl]ethynyl]-4-[(E)-undec-1-enyl]benzene.

Molecular Properties

Compound Name2-fluoro-1-[2-[4-(4-fluorocyclohexyl)phenyl]ethynyl]-4-[(E)-undec-1-enyl]benzene
PubChem CID139730064
Molecular FormulaC31H38F2
Molecular Weight448.64 g/mol
Exact Mass448.29
IUPAC Name2-fluoro-1-[2-[4-(4-fluorocyclohexyl)phenyl]ethynyl]-4-[(E)-undec-1-enyl]benzene
SMILESCCCCCCCCC/C=C/c1ccc(C#Cc2ccc(C3CCC(F)CC3)cc2)c(F)c1
InChIInChI=1S/C31H38F2/c1-2-3-4-5-6-7-8-9-10-11-26-15-19-29(31(33)24-26)18-14-25-12-16-27(17-13-25)28-20-22-30(32)23-21-28/h10-13,15-17,19,24,28,30H,2-9,20-23H2,1H3/b11-10+
InChIKeyYUTACHAMNMIDTJ-ZHACJKMWSA-N
XLogP9.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.64
LogP ≤ 59.38
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

2-fluoro-1-[4-[2-fluoro-4-[(E)-oct-1-enyl]phenyl]buta-1,3-diynyl]-4-[(E)-oct-1-enyl]benzene
CID 139688497
1-(4,4-difluorocyclohexyl)-4-[2-[4-[(E)-non-1-enyl]phenyl]ethynyl]benzene
CID 139730020
1-[(E)-but-1-enyl]-4-[2-[4-(4-fluorocyclohexyl)phenyl]ethynyl]benzene
CID 139729983
1-[2-[4-(4,4-difluorocyclohexyl)phenyl]ethynyl]-2-fluoro-4-[(E)-prop-1-enyl]benzene
CID 139730083
1-(4-fluorocyclohexyl)-4-[4-[(E)-pent-1-enyl]phenyl]benzene
CID 22123950
1-[2-[4-(4-butoxycyclohexyl)phenyl]ethynyl]-4-chloro-2-fluorobenzene
CID 139730102
4-chloro-2-fluoro-1-[2-[4-(4-hex-2-enoxycyclohexyl)phenyl]ethynyl]benzene
CID 139730148
2,3-difluoro-1-[4-(4-fluorocyclohexyl)phenyl]-4-[(E)-undec-1-enyl]benzene
CID 22123923
1-decoxy-2,3-difluoro-4-[2-[4-[(E)-hept-1-enyl]phenyl]ethynyl]benzene
CID 22922837
4-(4-ethylcyclohexyl)-1-[2-(4-ethylphenyl)ethynyl]-2-fluorobenzene
CID 14365891
1-[(E)-but-1-enyl]-4-[4-(4-fluorocyclohexyl)phenyl]benzene
CID 22123888
1-(4,4-difluorocyclohexyl)-4-[4-[(E)-oct-1-enyl]phenyl]benzene
CID 22123874

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[2-[4-(4-fluorocyclohexyl)phenyl]ethynyl]-4-[(E)-undec-1-enyl]benzene?
The IUPAC name of 2-fluoro-1-[2-[4-(4-fluorocyclohexyl)phenyl]ethynyl]-4-[(E)-undec-1-enyl]benzene (CID 139730064) is 2-fluoro-1-[2-[4-(4-fluorocyclohexyl)phenyl]ethynyl]-4-[(E)-undec-1-enyl]benzene.
What is the SMILES notation for 2-fluoro-1-[2-[4-(4-fluorocyclohexyl)phenyl]ethynyl]-4-[(E)-undec-1-enyl]benzene?
The canonical SMILES for 2-fluoro-1-[2-[4-(4-fluorocyclohexyl)phenyl]ethynyl]-4-[(E)-undec-1-enyl]benzene is CCCCCCCCC/C=C/c1ccc(C#Cc2ccc(C3CCC(F)CC3)cc2)c(F)c1.
What is the InChIKey of 2-fluoro-1-[2-[4-(4-fluorocyclohexyl)phenyl]ethynyl]-4-[(E)-undec-1-enyl]benzene?
The InChIKey is YUTACHAMNMIDTJ-ZHACJKMWSA-N. The full InChI is InChI=1S/C31H38F2/c1-2-3-4-5-6-7-8-9-10-11-26-15-19-29(31(33)24-26)18-14-25-12-16-27(17-13-25)28-20-22-30(32)23-21-28/h10-13,15-17,19,24,28,30H,2-9,20-23H2,1H3/b11-10+.
What are the key properties of 2-fluoro-1-[2-[4-(4-fluorocyclohexyl)phenyl]ethynyl]-4-[(E)-undec-1-enyl]benzene?
2-fluoro-1-[2-[4-(4-fluorocyclohexyl)phenyl]ethynyl]-4-[(E)-undec-1-enyl]benzene has a molecular weight of 448.64 g/mol, XLogP of 9.38, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[2-[4-(4-fluorocyclohexyl)phenyl]ethynyl]-4-[(E)-undec-1-enyl]benzene is sourced from PubChem (CID 139730064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).