5-[2-(4-ethylcyclohexyl)propyl]-1,3-difluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene

C26H27F5O — CID 139708902

IUPAC5-[2-(4-ethylcyclohexyl)propyl]-1,3-difluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
SMILESCCC1CCC(C(C)Cc2cc(F)c(C#Cc3ccc(OC(F)(F)F)cc3)c(F)c2)CC1
InChIInChI=1S/C26H27F5O/c1-3-18-4-9-21(10-5-18)17(2)14-20-15-24(27)23(25(28)16-20)13-8-19-6-11-22(12-7-19)32-26(29,30)31/h6-7,11-12,15-18,21H,3-5,9-10,14H2,1-2H3
InChIKeyLFNDHSJAHMOTDX-UHFFFAOYSA-N
MW450.49 g/mol
LogP7.66
Rot. Bonds5

About 5-[2-(4-ethylcyclohexyl)propyl]-1,3-difluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene

5-[2-(4-ethylcyclohexyl)propyl]-1,3-difluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene (PubChem CID 139708902) has the molecular formula C26H27F5O and a molecular weight of 450.49 g/mol. Its IUPAC name is 5-[2-(4-ethylcyclohexyl)propyl]-1,3-difluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene.

Molecular Properties

Compound Name5-[2-(4-ethylcyclohexyl)propyl]-1,3-difluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
PubChem CID139708902
Molecular FormulaC26H27F5O
Molecular Weight450.49 g/mol
Exact Mass450.20
IUPAC Name5-[2-(4-ethylcyclohexyl)propyl]-1,3-difluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
SMILESCCC1CCC(C(C)Cc2cc(F)c(C#Cc3ccc(OC(F)(F)F)cc3)c(F)c2)CC1
InChIInChI=1S/C26H27F5O/c1-3-18-4-9-21(10-5-18)17(2)14-20-15-24(27)23(25(28)16-20)13-8-19-6-11-22(12-7-19)32-26(29,30)31/h6-7,11-12,15-18,21H,3-5,9-10,14H2,1-2H3
InChIKeyLFNDHSJAHMOTDX-UHFFFAOYSA-N
XLogP7.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.49
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-[2-(4-ethylcyclohexyl)propyl]-1,3-difluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene with MolForge

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Related Compounds

1,3-difluoro-5-[2-(4-propylcyclohexyl)propyl]-2-[2-(3,4,5-trifluorophenyl)ethynyl]benzene
CID 139708903
1-[2-(4-ethylcyclohexyl)propyl]-4-[2-(4-fluorophenyl)ethynyl]benzene
CID 139708986
1-ethyl-4-[2-[4-[2-(4-ethylcyclohexyl)propyl]phenyl]ethynyl]benzene
CID 139708718
(4-cyanophenyl) 4-[2-(4-ethylcyclohexyl)propyl]-2,6-difluorobenzoate
CID 139708812
1-(4-ethylcyclohexyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
CID 67864736
1-[2-(4-ethylcyclohexyl)propyl]-4-[2-(4-propylphenyl)ethynyl]benzene
CID 139708634
2-fluoro-1-[2-(4-fluorophenyl)ethynyl]-4-[2-(4-propylcyclohexyl)propyl]benzene
CID 139708613
(3,4-difluorophenyl) 4-[2-(4-ethylcyclohexyl)propyl]-2-fluorobenzoate
CID 139708658
2-(3,4-difluorophenyl)-5-[2-(4-ethylcyclohexyl)propyl]-1,3-difluorobenzene
CID 139708699
2-chloro-5-[4-[2-(4-ethylcyclohexyl)propyl]-2,6-difluorophenyl]-1,3-difluorobenzene
CID 139708610
1-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]-4-(trifluoromethoxy)benzene
CID 54231732
3-[3,5-difluoro-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]prop-2-ynenitrile
CID 176750994

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-ethylcyclohexyl)propyl]-1,3-difluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene?
The IUPAC name of 5-[2-(4-ethylcyclohexyl)propyl]-1,3-difluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene (CID 139708902) is 5-[2-(4-ethylcyclohexyl)propyl]-1,3-difluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene.
What is the SMILES notation for 5-[2-(4-ethylcyclohexyl)propyl]-1,3-difluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene?
The canonical SMILES for 5-[2-(4-ethylcyclohexyl)propyl]-1,3-difluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene is CCC1CCC(C(C)Cc2cc(F)c(C#Cc3ccc(OC(F)(F)F)cc3)c(F)c2)CC1.
What is the InChIKey of 5-[2-(4-ethylcyclohexyl)propyl]-1,3-difluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene?
The InChIKey is LFNDHSJAHMOTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F5O/c1-3-18-4-9-21(10-5-18)17(2)14-20-15-24(27)23(25(28)16-20)13-8-19-6-11-22(12-7-19)32-26(29,30)31/h6-7,11-12,15-18,21H,3-5,9-10,14H2,1-2H3.
What are the key properties of 5-[2-(4-ethylcyclohexyl)propyl]-1,3-difluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene?
5-[2-(4-ethylcyclohexyl)propyl]-1,3-difluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene has a molecular weight of 450.49 g/mol, XLogP of 7.66, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-ethylcyclohexyl)propyl]-1,3-difluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene is sourced from PubChem (CID 139708902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).