2-fluoro-1-[2-(4-fluorophenyl)ethynyl]-4-[2-(4-propylcyclohexyl)propyl]benzene

C26H30F2 — CID 139708613

IUPAC2-fluoro-1-[2-(4-fluorophenyl)ethynyl]-4-[2-(4-propylcyclohexyl)propyl]benzene
SMILESCCCC1CCC(C(C)Cc2ccc(C#Cc3ccc(F)cc3)c(F)c2)CC1
InChIInChI=1S/C26H30F2/c1-3-4-20-5-11-23(12-6-20)19(2)17-22-8-14-24(26(28)18-22)13-7-21-9-15-25(27)16-10-21/h8-10,14-16,18-20,23H,3-6,11-12,17H2,1-2H3
InChIKeyYFDVGQNGKGFKFJ-UHFFFAOYSA-N
MW380.52 g/mol
LogP7.15
Rot. Bonds5

About 2-fluoro-1-[2-(4-fluorophenyl)ethynyl]-4-[2-(4-propylcyclohexyl)propyl]benzene

2-fluoro-1-[2-(4-fluorophenyl)ethynyl]-4-[2-(4-propylcyclohexyl)propyl]benzene (PubChem CID 139708613) has the molecular formula C26H30F2 and a molecular weight of 380.52 g/mol. Its IUPAC name is 2-fluoro-1-[2-(4-fluorophenyl)ethynyl]-4-[2-(4-propylcyclohexyl)propyl]benzene.

Molecular Properties

Compound Name2-fluoro-1-[2-(4-fluorophenyl)ethynyl]-4-[2-(4-propylcyclohexyl)propyl]benzene
PubChem CID139708613
Molecular FormulaC26H30F2
Molecular Weight380.52 g/mol
Exact Mass380.23
IUPAC Name2-fluoro-1-[2-(4-fluorophenyl)ethynyl]-4-[2-(4-propylcyclohexyl)propyl]benzene
SMILESCCCC1CCC(C(C)Cc2ccc(C#Cc3ccc(F)cc3)c(F)c2)CC1
InChIInChI=1S/C26H30F2/c1-3-4-20-5-11-23(12-6-20)19(2)17-22-8-14-24(26(28)18-22)13-7-21-9-15-25(27)16-10-21/h8-10,14-16,18-20,23H,3-6,11-12,17H2,1-2H3
InChIKeyYFDVGQNGKGFKFJ-UHFFFAOYSA-N
XLogP7.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.52
LogP ≤ 57.15
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-[2-(4-ethylcyclohexyl)propyl]-4-[2-(4-fluorophenyl)ethynyl]benzene
CID 139708986
1,2,3-trifluoro-5-[2-(4-propylcyclohexyl)propyl]benzene
CID 139691879
1,3-difluoro-5-[2-(4-propylcyclohexyl)propyl]-2-[2-(3,4,5-trifluorophenyl)ethynyl]benzene
CID 139708903
2-fluoro-4-(4-propylcyclohexyl)-1-[2-(4-propylphenyl)ethynyl]benzene
CID 14365889
2-(3,4-difluorophenyl)-1,3-difluoro-5-[2-(4-propylcyclohexyl)propyl]benzene
CID 67697847
1-[2-(4-butylcyclohexyl)propyl]-4-[2-(4-propylphenyl)ethynyl]benzene
CID 139708871
1-[2-(4-ethylcyclohexyl)propyl]-4-[2-(4-propylphenyl)ethynyl]benzene
CID 139708634
1-ethyl-4-[2-[4-[2-(4-ethylcyclohexyl)propyl]phenyl]ethynyl]benzene
CID 139708718
2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]-1-[2-(4-methylphenyl)ethynyl]benzene
CID 21136689
1-iodo-4-[2-(4-propylcyclohexyl)propyl]benzene
CID 139711194
4-[2-(4-butylcyclohexyl)propyl]-2-fluoro-1-methoxybenzene
CID 139708741
5-[2-(4-ethylcyclohexyl)propyl]-1,3-difluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
CID 139708902

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[2-(4-fluorophenyl)ethynyl]-4-[2-(4-propylcyclohexyl)propyl]benzene?
The IUPAC name of 2-fluoro-1-[2-(4-fluorophenyl)ethynyl]-4-[2-(4-propylcyclohexyl)propyl]benzene (CID 139708613) is 2-fluoro-1-[2-(4-fluorophenyl)ethynyl]-4-[2-(4-propylcyclohexyl)propyl]benzene.
What is the SMILES notation for 2-fluoro-1-[2-(4-fluorophenyl)ethynyl]-4-[2-(4-propylcyclohexyl)propyl]benzene?
The canonical SMILES for 2-fluoro-1-[2-(4-fluorophenyl)ethynyl]-4-[2-(4-propylcyclohexyl)propyl]benzene is CCCC1CCC(C(C)Cc2ccc(C#Cc3ccc(F)cc3)c(F)c2)CC1.
What is the InChIKey of 2-fluoro-1-[2-(4-fluorophenyl)ethynyl]-4-[2-(4-propylcyclohexyl)propyl]benzene?
The InChIKey is YFDVGQNGKGFKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2/c1-3-4-20-5-11-23(12-6-20)19(2)17-22-8-14-24(26(28)18-22)13-7-21-9-15-25(27)16-10-21/h8-10,14-16,18-20,23H,3-6,11-12,17H2,1-2H3.
What are the key properties of 2-fluoro-1-[2-(4-fluorophenyl)ethynyl]-4-[2-(4-propylcyclohexyl)propyl]benzene?
2-fluoro-1-[2-(4-fluorophenyl)ethynyl]-4-[2-(4-propylcyclohexyl)propyl]benzene has a molecular weight of 380.52 g/mol, XLogP of 7.15, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[2-(4-fluorophenyl)ethynyl]-4-[2-(4-propylcyclohexyl)propyl]benzene is sourced from PubChem (CID 139708613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).