1,3-difluoro-5-[2-(4-propylcyclohexyl)propyl]-2-[2-(3,4,5-trifluorophenyl)ethynyl]benzene

C26H27F5 — CID 139708903

IUPAC1,3-difluoro-5-[2-(4-propylcyclohexyl)propyl]-2-[2-(3,4,5-trifluorophenyl)ethynyl]benzene
SMILESCCCC1CCC(C(C)Cc2cc(F)c(C#Cc3cc(F)c(F)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C26H27F5/c1-3-4-17-5-8-20(9-6-17)16(2)11-19-14-22(27)21(23(28)15-19)10-7-18-12-24(29)26(31)25(30)13-18/h12-17,20H,3-6,8-9,11H2,1-2H3
InChIKeyXWWCGVHNBJJSRV-UHFFFAOYSA-N
MW434.49 g/mol
LogP7.57
Rot. Bonds5

About 1,3-difluoro-5-[2-(4-propylcyclohexyl)propyl]-2-[2-(3,4,5-trifluorophenyl)ethynyl]benzene

1,3-difluoro-5-[2-(4-propylcyclohexyl)propyl]-2-[2-(3,4,5-trifluorophenyl)ethynyl]benzene (PubChem CID 139708903) has the molecular formula C26H27F5 and a molecular weight of 434.49 g/mol. Its IUPAC name is 1,3-difluoro-5-[2-(4-propylcyclohexyl)propyl]-2-[2-(3,4,5-trifluorophenyl)ethynyl]benzene.

Molecular Properties

Compound Name1,3-difluoro-5-[2-(4-propylcyclohexyl)propyl]-2-[2-(3,4,5-trifluorophenyl)ethynyl]benzene
PubChem CID139708903
Molecular FormulaC26H27F5
Molecular Weight434.49 g/mol
Exact Mass434.20
IUPAC Name1,3-difluoro-5-[2-(4-propylcyclohexyl)propyl]-2-[2-(3,4,5-trifluorophenyl)ethynyl]benzene
SMILESCCCC1CCC(C(C)Cc2cc(F)c(C#Cc3cc(F)c(F)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C26H27F5/c1-3-4-17-5-8-20(9-6-17)16(2)11-19-14-22(27)21(23(28)15-19)10-7-18-12-24(29)26(31)25(30)13-18/h12-17,20H,3-6,8-9,11H2,1-2H3
InChIKeyXWWCGVHNBJJSRV-UHFFFAOYSA-N
XLogP7.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.49
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1,2,3-trifluoro-5-[2-(4-propylcyclohexyl)propyl]benzene
CID 139691879
5-[2-(4-ethylcyclohexyl)propyl]-1,3-difluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
CID 139708902
2-fluoro-1-[2-(4-fluorophenyl)ethynyl]-4-[2-(4-propylcyclohexyl)propyl]benzene
CID 139708613
2-(3,4-difluorophenyl)-1,3-difluoro-5-[2-(4-propylcyclohexyl)propyl]benzene
CID 67697847
1,3-difluoro-5-[2-(4-pentylcyclohexyl)propyl]benzene
CID 139691903
1-iodo-4-[2-(4-propylcyclohexyl)propyl]benzene
CID 139711194
(3,4,5-trifluorophenyl) 4-[2-(4-butylcyclohexyl)propyl]-2-fluorobenzoate
CID 139708604
1-[2-(4-ethylcyclohexyl)propyl]-4-[2-(4-fluorophenyl)ethynyl]benzene
CID 139708986
(4-cyano-3-fluorophenyl) 2,6-difluoro-4-[2-(4-propylcyclohexyl)propyl]benzoate
CID 139708596
4-[2-(4-butylcyclohexyl)propyl]-2-fluoro-1-methoxybenzene
CID 139708741
2-chloro-5-[4-[2-(4-ethylcyclohexyl)propyl]-2,6-difluorophenyl]-1,3-difluorobenzene
CID 139708610
1-[2-(4-butylcyclohexyl)propyl]-4-[2-(4-propylphenyl)ethynyl]benzene
CID 139708871

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-[2-(4-propylcyclohexyl)propyl]-2-[2-(3,4,5-trifluorophenyl)ethynyl]benzene?
The IUPAC name of 1,3-difluoro-5-[2-(4-propylcyclohexyl)propyl]-2-[2-(3,4,5-trifluorophenyl)ethynyl]benzene (CID 139708903) is 1,3-difluoro-5-[2-(4-propylcyclohexyl)propyl]-2-[2-(3,4,5-trifluorophenyl)ethynyl]benzene.
What is the SMILES notation for 1,3-difluoro-5-[2-(4-propylcyclohexyl)propyl]-2-[2-(3,4,5-trifluorophenyl)ethynyl]benzene?
The canonical SMILES for 1,3-difluoro-5-[2-(4-propylcyclohexyl)propyl]-2-[2-(3,4,5-trifluorophenyl)ethynyl]benzene is CCCC1CCC(C(C)Cc2cc(F)c(C#Cc3cc(F)c(F)c(F)c3)c(F)c2)CC1.
What is the InChIKey of 1,3-difluoro-5-[2-(4-propylcyclohexyl)propyl]-2-[2-(3,4,5-trifluorophenyl)ethynyl]benzene?
The InChIKey is XWWCGVHNBJJSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F5/c1-3-4-17-5-8-20(9-6-17)16(2)11-19-14-22(27)21(23(28)15-19)10-7-18-12-24(29)26(31)25(30)13-18/h12-17,20H,3-6,8-9,11H2,1-2H3.
What are the key properties of 1,3-difluoro-5-[2-(4-propylcyclohexyl)propyl]-2-[2-(3,4,5-trifluorophenyl)ethynyl]benzene?
1,3-difluoro-5-[2-(4-propylcyclohexyl)propyl]-2-[2-(3,4,5-trifluorophenyl)ethynyl]benzene has a molecular weight of 434.49 g/mol, XLogP of 7.57, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-[2-(4-propylcyclohexyl)propyl]-2-[2-(3,4,5-trifluorophenyl)ethynyl]benzene is sourced from PubChem (CID 139708903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).