1-(1,1,2,2,2-pentafluoroethyl)-4-[2-(4-pentylcyclohexyl)ethynyl]benzene

C21H25F5 — CID 19983999

IUPAC1-(1,1,2,2,2-pentafluoroethyl)-4-[2-(4-pentylcyclohexyl)ethynyl]benzene
SMILESCCCCCC1CCC(C#Cc2ccc(C(F)(F)C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H25F5/c1-2-3-4-5-16-6-8-17(9-7-16)10-11-18-12-14-19(15-13-18)20(22,23)21(24,25)26/h12-17H,2-9H2,1H3
InChIKeyFGONJJBPVRUHAT-UHFFFAOYSA-N
MW372.42 g/mol
LogP7.08
Rot. Bonds5

About 1-(1,1,2,2,2-pentafluoroethyl)-4-[2-(4-pentylcyclohexyl)ethynyl]benzene

1-(1,1,2,2,2-pentafluoroethyl)-4-[2-(4-pentylcyclohexyl)ethynyl]benzene (PubChem CID 19983999) has the molecular formula C21H25F5 and a molecular weight of 372.42 g/mol. Its IUPAC name is 1-(1,1,2,2,2-pentafluoroethyl)-4-[2-(4-pentylcyclohexyl)ethynyl]benzene.

Molecular Properties

Compound Name1-(1,1,2,2,2-pentafluoroethyl)-4-[2-(4-pentylcyclohexyl)ethynyl]benzene
PubChem CID19983999
Molecular FormulaC21H25F5
Molecular Weight372.42 g/mol
Exact Mass372.19
IUPAC Name1-(1,1,2,2,2-pentafluoroethyl)-4-[2-(4-pentylcyclohexyl)ethynyl]benzene
SMILESCCCCCC1CCC(C#Cc2ccc(C(F)(F)C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H25F5/c1-2-3-4-5-16-6-8-17(9-7-16)10-11-18-12-14-19(15-13-18)20(22,23)21(24,25)26/h12-17H,2-9H2,1H3
InChIKeyFGONJJBPVRUHAT-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 ≤ 500372.42
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': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1,4-bis[2-(4-pentylcyclohexyl)ethynyl]benzene
CID 19983762
4-[4-[2-(4-decylcyclohexyl)ethynyl]phenyl]benzonitrile
CID 19984362
1-ethoxy-4-[4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]benzene
CID 19984769
1-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethynyl]-4-hexylbenzene
CID 19984313
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
1-(1,1,2,2,2-pentafluoroethyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20539154
1-ethyl-2-fluoro-4-[2-[4-(4-hexylcyclohexyl)cyclohexyl]ethynyl]benzene
CID 19984872
2-methyl-1-[2-(4-pentylcyclohexyl)ethynyl]-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
CID 102017850
2-(4-fluorophenyl)-5-[2-(4-hexylcyclohexyl)ethynyl]pyridine
CID 19386310
1-pentyl-4-[(E)-6-(4-pentylcyclohexyl)hex-3-en-1,5-diynyl]benzene
CID 19424858
pentakis(4-[2-(4-propylcyclohexyl)ethynyl]benzenethiol);pentahydrofluoride
CID 173376296
[2,6-difluoro-4-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]phenyl] thiocyanate
CID 167217972

Frequently Asked Questions

What is the IUPAC name of 1-(1,1,2,2,2-pentafluoroethyl)-4-[2-(4-pentylcyclohexyl)ethynyl]benzene?
The IUPAC name of 1-(1,1,2,2,2-pentafluoroethyl)-4-[2-(4-pentylcyclohexyl)ethynyl]benzene (CID 19983999) is 1-(1,1,2,2,2-pentafluoroethyl)-4-[2-(4-pentylcyclohexyl)ethynyl]benzene.
What is the SMILES notation for 1-(1,1,2,2,2-pentafluoroethyl)-4-[2-(4-pentylcyclohexyl)ethynyl]benzene?
The canonical SMILES for 1-(1,1,2,2,2-pentafluoroethyl)-4-[2-(4-pentylcyclohexyl)ethynyl]benzene is CCCCCC1CCC(C#Cc2ccc(C(F)(F)C(F)(F)F)cc2)CC1.
What is the InChIKey of 1-(1,1,2,2,2-pentafluoroethyl)-4-[2-(4-pentylcyclohexyl)ethynyl]benzene?
The InChIKey is FGONJJBPVRUHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F5/c1-2-3-4-5-16-6-8-17(9-7-16)10-11-18-12-14-19(15-13-18)20(22,23)21(24,25)26/h12-17H,2-9H2,1H3.
What are the key properties of 1-(1,1,2,2,2-pentafluoroethyl)-4-[2-(4-pentylcyclohexyl)ethynyl]benzene?
1-(1,1,2,2,2-pentafluoroethyl)-4-[2-(4-pentylcyclohexyl)ethynyl]benzene has a molecular weight of 372.42 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-(1,1,2,2,2-pentafluoroethyl)-4-[2-(4-pentylcyclohexyl)ethynyl]benzene is sourced from PubChem (CID 19983999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).