1-ethyl-2-fluoro-4-[2-[4-(4-hexylcyclohexyl)cyclohexyl]ethynyl]benzene

C28H41F — CID 19984872

IUPAC1-ethyl-2-fluoro-4-[2-[4-(4-hexylcyclohexyl)cyclohexyl]ethynyl]benzene
SMILESCCCCCCC1CCC(C2CCC(C#Cc3ccc(CC)c(F)c3)CC2)CC1
InChIInChI=1S/C28H41F/c1-3-5-6-7-8-22-11-17-26(18-12-22)27-19-13-23(14-20-27)9-10-24-15-16-25(4-2)28(29)21-24/h15-16,21-23,26-27H,3-8,11-14,17-20H2,1-2H3
InChIKeyGSVMBNASSDPQCJ-UHFFFAOYSA-N
MW396.63 g/mol
LogP8.32
Rot. Bonds7

About 1-ethyl-2-fluoro-4-[2-[4-(4-hexylcyclohexyl)cyclohexyl]ethynyl]benzene

1-ethyl-2-fluoro-4-[2-[4-(4-hexylcyclohexyl)cyclohexyl]ethynyl]benzene (PubChem CID 19984872) has the molecular formula C28H41F and a molecular weight of 396.63 g/mol. Its IUPAC name is 1-ethyl-2-fluoro-4-[2-[4-(4-hexylcyclohexyl)cyclohexyl]ethynyl]benzene.

Molecular Properties

Compound Name1-ethyl-2-fluoro-4-[2-[4-(4-hexylcyclohexyl)cyclohexyl]ethynyl]benzene
PubChem CID19984872
Molecular FormulaC28H41F
Molecular Weight396.63 g/mol
Exact Mass396.32
IUPAC Name1-ethyl-2-fluoro-4-[2-[4-(4-hexylcyclohexyl)cyclohexyl]ethynyl]benzene
SMILESCCCCCCC1CCC(C2CCC(C#Cc3ccc(CC)c(F)c3)CC2)CC1
InChIInChI=1S/C28H41F/c1-3-5-6-7-8-22-11-17-26(18-12-22)27-19-13-23(14-20-27)9-10-24-15-16-25(4-2)28(29)21-24/h15-16,21-23,26-27H,3-8,11-14,17-20H2,1-2H3
InChIKeyGSVMBNASSDPQCJ-UHFFFAOYSA-N
XLogP8.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.63
LogP ≤ 58.32
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-chloro-4-[2-[4-(4-hexylcyclohexyl)cyclohexyl]ethynyl]-1-pentylbenzene
CID 19984662
1,4-bis[2-(4-pentylcyclohexyl)ethynyl]benzene
CID 19983762
1-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethynyl]-4-hexylbenzene
CID 19984313
1-(4-butylphenyl)-2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzene
CID 57113325
5-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethynyl]-2,3-difluoropyridine
CID 23190532
1-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethynyl]-4-(1,1,2,2-tetrafluoroethoxy)benzene;1-[2-[4-(4-octylcyclohexyl)cyclohexyl]ethynyl]-4-(1,1,2,2-tetrafluoroethoxy)benzene
CID 88624426
4-[2-[4-(4-ethylphenyl)cyclohexyl]ethynyl]-2-fluoro-1-hexylbenzene
CID 19984644
[2,6-difluoro-4-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]phenyl] thiocyanate
CID 167217972
1,3-difluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethynyl]benzene
CID 22080351
1-(1,1,2,2,2-pentafluoroethyl)-4-[2-(4-pentylcyclohexyl)ethynyl]benzene
CID 19983999
4-[4-[2-(4-decylcyclohexyl)ethynyl]phenyl]benzonitrile
CID 19984362
1-ethyl-2,3-difluoro-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethynyl]benzene
CID 68646551

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-fluoro-4-[2-[4-(4-hexylcyclohexyl)cyclohexyl]ethynyl]benzene?
The IUPAC name of 1-ethyl-2-fluoro-4-[2-[4-(4-hexylcyclohexyl)cyclohexyl]ethynyl]benzene (CID 19984872) is 1-ethyl-2-fluoro-4-[2-[4-(4-hexylcyclohexyl)cyclohexyl]ethynyl]benzene.
What is the SMILES notation for 1-ethyl-2-fluoro-4-[2-[4-(4-hexylcyclohexyl)cyclohexyl]ethynyl]benzene?
The canonical SMILES for 1-ethyl-2-fluoro-4-[2-[4-(4-hexylcyclohexyl)cyclohexyl]ethynyl]benzene is CCCCCCC1CCC(C2CCC(C#Cc3ccc(CC)c(F)c3)CC2)CC1.
What is the InChIKey of 1-ethyl-2-fluoro-4-[2-[4-(4-hexylcyclohexyl)cyclohexyl]ethynyl]benzene?
The InChIKey is GSVMBNASSDPQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41F/c1-3-5-6-7-8-22-11-17-26(18-12-22)27-19-13-23(14-20-27)9-10-24-15-16-25(4-2)28(29)21-24/h15-16,21-23,26-27H,3-8,11-14,17-20H2,1-2H3.
What are the key properties of 1-ethyl-2-fluoro-4-[2-[4-(4-hexylcyclohexyl)cyclohexyl]ethynyl]benzene?
1-ethyl-2-fluoro-4-[2-[4-(4-hexylcyclohexyl)cyclohexyl]ethynyl]benzene has a molecular weight of 396.63 g/mol, XLogP of 8.32, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-fluoro-4-[2-[4-(4-hexylcyclohexyl)cyclohexyl]ethynyl]benzene is sourced from PubChem (CID 19984872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).