1-fluoro-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene

C25H29F — CID 2189527

IUPAC1-fluoro-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
SMILESCCCCCC1CCC(c2ccc(C#Cc3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C25H29F/c1-2-3-4-5-20-8-14-23(15-9-20)24-16-10-21(11-17-24)6-7-22-12-18-25(26)19-13-22/h10-13,16-20,23H,2-5,8-9,14-15H2,1H3
InChIKeyUQKHXSPARPGGJR-UHFFFAOYSA-N
MW348.51 g/mol
LogP7.08
Rot. Bonds5

About 1-fluoro-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene

1-fluoro-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene (PubChem CID 2189527) has the molecular formula C25H29F and a molecular weight of 348.51 g/mol. Its IUPAC name is 1-fluoro-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1-fluoro-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
PubChem CID2189527
Molecular FormulaC25H29F
Molecular Weight348.51 g/mol
Exact Mass348.23
IUPAC Name1-fluoro-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
SMILESCCCCCC1CCC(c2ccc(C#Cc3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C25H29F/c1-2-3-4-5-20-8-14-23(15-9-20)24-16-10-21(11-17-24)6-7-22-12-18-25(26)19-13-22/h10-13,16-20,23H,2-5,8-9,14-15H2,1H3
InChIKeyUQKHXSPARPGGJR-UHFFFAOYSA-N
XLogP7.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.51
LogP ≤ 57.08
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-fluoro-4-(4-octylcyclohexyl)benzene
CID 20560899
1-fluoro-4-(4-tridecylcyclohexyl)benzene
CID 20560903
(2R,4aR,8aR)-2-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809803
1-butyl-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
CID 23391100
1,2-difluoro-4-[2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethynyl]benzene
CID 22089477
1,3-dimethyl-5-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
CID 175911165
1-(4-heptylcyclohexyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
CID 67864922
1-fluoro-4-[[4-(4-pentylcyclohexyl)phenyl]sulfanylmethyl]benzene
CID 70536793
1-(4-ethylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538252
1-(4-pentylcyclohexyl)-4-[2-[4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]phenyl]ethynyl]benzene
CID 123660375
1-(4-butylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538404
4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzonitrile
CID 19099062

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene?
The IUPAC name of 1-fluoro-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene (CID 2189527) is 1-fluoro-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene.
What is the SMILES notation for 1-fluoro-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene?
The canonical SMILES for 1-fluoro-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene is CCCCCC1CCC(c2ccc(C#Cc3ccc(F)cc3)cc2)CC1.
What is the InChIKey of 1-fluoro-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene?
The InChIKey is UQKHXSPARPGGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F/c1-2-3-4-5-20-8-14-23(15-9-20)24-16-10-21(11-17-24)6-7-22-12-18-25(26)19-13-22/h10-13,16-20,23H,2-5,8-9,14-15H2,1H3.
What are the key properties of 1-fluoro-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene?
1-fluoro-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene has a molecular weight of 348.51 g/mol, XLogP of 7.08, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene is sourced from PubChem (CID 2189527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).