1-propyl-4-[2-[4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]phenyl]ethynyl]benzene

C26H26F4 — CID 123274036

IUPAC1-propyl-4-[2-[4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]phenyl]ethynyl]benzene
SMILESCCCc1ccc(C#Cc2ccc(C3CCC(C(F)=CC(F)(F)F)CC3)cc2)cc1
InChIInChI=1S/C26H26F4/c1-2-3-19-4-6-20(7-5-19)8-9-21-10-12-22(13-11-21)23-14-16-24(17-15-23)25(27)18-26(28,29)30/h4-7,10-13,18,23-24H,2-3,14-17H2,1H3
InChIKeyQXSRWOFKKWHAGN-UHFFFAOYSA-N
MW414.49 g/mol
LogP7.73
Rot. Bonds4

About 1-propyl-4-[2-[4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]phenyl]ethynyl]benzene

1-propyl-4-[2-[4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]phenyl]ethynyl]benzene (PubChem CID 123274036) has the molecular formula C26H26F4 and a molecular weight of 414.49 g/mol. Its IUPAC name is 1-propyl-4-[2-[4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1-propyl-4-[2-[4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]phenyl]ethynyl]benzene
PubChem CID123274036
Molecular FormulaC26H26F4
Molecular Weight414.49 g/mol
Exact Mass414.20
IUPAC Name1-propyl-4-[2-[4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]phenyl]ethynyl]benzene
SMILESCCCc1ccc(C#Cc2ccc(C3CCC(C(F)=CC(F)(F)F)CC3)cc2)cc1
InChIInChI=1S/C26H26F4/c1-2-3-19-4-6-20(7-5-19)8-9-21-10-12-22(13-11-21)23-14-16-24(17-15-23)25(27)18-26(28,29)30/h4-7,10-13,18,23-24H,2-3,14-17H2,1H3
InChIKeyQXSRWOFKKWHAGN-UHFFFAOYSA-N
XLogP7.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.49
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-pentylcyclohexyl)-4-[2-[4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]phenyl]ethynyl]benzene
CID 123660375
5-(4-propylphenyl)-2-(1,3,3,3-tetrafluoroprop-1-enyl)-1,3-dioxane
CID 123339766
1-(4-pentylcyclohexyl)-4-[4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]cyclohexyl]benzene
CID 123873096
1-(4-pent-2-en-2-ylcyclohexyl)-4-propylbenzene
CID 56985726
1-butyl-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
CID 23391100
1-ethyl-4-[4-(4-propylphenyl)cyclohexyl]benzene
CID 140788276
2-fluoro-4-(4-propylcyclohexyl)-1-[2-(4-propylphenyl)ethynyl]benzene
CID 14365889
1-[4-(4-fluorobut-3-enyl)cyclohexyl]-4-propylbenzene
CID 54484505
4-[2-[4-(4-propylphenyl)cyclohexyl]ethyl]benzonitrile
CID 67894424
1-octyl-4-[2-[4-(4-propylphenyl)cyclohexyl]ethynyl]benzene
CID 19984382
1-hexyl-4-[2-[4-(4-propylphenyl)cyclohexyl]ethynyl]benzene
CID 19984884
1-butyl-4-[4-[(E)-4-(4-propylphenyl)but-1-en-3-ynyl]cyclohexyl]benzene
CID 18657294

Frequently Asked Questions

What is the IUPAC name of 1-propyl-4-[2-[4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]phenyl]ethynyl]benzene?
The IUPAC name of 1-propyl-4-[2-[4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]phenyl]ethynyl]benzene (CID 123274036) is 1-propyl-4-[2-[4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]phenyl]ethynyl]benzene.
What is the SMILES notation for 1-propyl-4-[2-[4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]phenyl]ethynyl]benzene?
The canonical SMILES for 1-propyl-4-[2-[4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]phenyl]ethynyl]benzene is CCCc1ccc(C#Cc2ccc(C3CCC(C(F)=CC(F)(F)F)CC3)cc2)cc1.
What is the InChIKey of 1-propyl-4-[2-[4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]phenyl]ethynyl]benzene?
The InChIKey is QXSRWOFKKWHAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F4/c1-2-3-19-4-6-20(7-5-19)8-9-21-10-12-22(13-11-21)23-14-16-24(17-15-23)25(27)18-26(28,29)30/h4-7,10-13,18,23-24H,2-3,14-17H2,1H3.
What are the key properties of 1-propyl-4-[2-[4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]phenyl]ethynyl]benzene?
1-propyl-4-[2-[4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]phenyl]ethynyl]benzene has a molecular weight of 414.49 g/mol, XLogP of 7.73, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-4-[2-[4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]phenyl]ethynyl]benzene is sourced from PubChem (CID 123274036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).