6-[2-[4-(4-ethylcyclohexyl)-2,3,5-trifluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene

C26H20F6 — CID 139854076

IUPAC6-[2-[4-(4-ethylcyclohexyl)-2,3,5-trifluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene
SMILESCCC1CCC(c2c(F)cc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)c(F)c2F)CC1
InChIInChI=1S/C26H20F6/c1-2-14-3-7-16(8-4-14)22-20(27)12-17(23(29)26(22)32)9-5-15-6-10-19-18(11-15)13-21(28)25(31)24(19)30/h6,10-14,16H,2-4,7-8H2,1H3
InChIKeyXGTAMWZGKYDGBL-UHFFFAOYSA-N
MW446.43 g/mol
LogP7.76
Rot. Bonds2

About 6-[2-[4-(4-ethylcyclohexyl)-2,3,5-trifluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene

6-[2-[4-(4-ethylcyclohexyl)-2,3,5-trifluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene (PubChem CID 139854076) has the molecular formula C26H20F6 and a molecular weight of 446.43 g/mol. Its IUPAC name is 6-[2-[4-(4-ethylcyclohexyl)-2,3,5-trifluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene.

Molecular Properties

Compound Name6-[2-[4-(4-ethylcyclohexyl)-2,3,5-trifluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene
PubChem CID139854076
Molecular FormulaC26H20F6
Molecular Weight446.43 g/mol
Exact Mass446.15
IUPAC Name6-[2-[4-(4-ethylcyclohexyl)-2,3,5-trifluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene
SMILESCCC1CCC(c2c(F)cc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)c(F)c2F)CC1
InChIInChI=1S/C26H20F6/c1-2-14-3-7-16(8-4-14)22-20(27)12-17(23(29)26(22)32)9-5-15-6-10-19-18(11-15)13-21(28)25(31)24(19)30/h6,10-14,16H,2-4,7-8H2,1H3
InChIKeyXGTAMWZGKYDGBL-UHFFFAOYSA-N
XLogP7.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.43
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 6-[2-[4-(4-ethylcyclohexyl)-2,3,5-trifluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene with MolForge

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Related Compounds

1,2-difluoro-6-[2-[2,3,5-trifluoro-4-(4-pentylcyclohexyl)phenyl]ethynyl]naphthalene
CID 139854648
6-[2-[4-(4-butylcyclohexyl)-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139859513
6-[6-(4-ethylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3-trifluoronaphthalene
CID 139868353
6-[2-(4-but-3-enyl-2,3,5-trifluorophenyl)ethynyl]-1,2,3-trifluoronaphthalene
CID 139854188
2-[2-(4-chloro-3-fluorophenyl)ethynyl]-6-(4-ethylcyclohexyl)-1-fluoronaphthalene
CID 139851363
1,2,3-trifluoro-6-[2-[4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]phenyl]ethynyl]naphthalene
CID 139858278
6-[2-[4-(4-ethylcyclohexyl)phenyl]ethynyl]-1-fluoro-2-propylnaphthalene
CID 139877146
6-[2-[4-[2-(4-butoxyphenyl)ethynyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139858283
1,2,3-trifluoro-6-[2-[4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]phenyl]ethynyl]naphthalene
CID 139858932
6-[2-[4-[(E)-but-2-enoxy]-2,3-difluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139854318
6-[2-[4-[2-(4-butylphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139859425
6-[2-[4-(4-ethyl-2,6-difluorophenyl)-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139847315

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(4-ethylcyclohexyl)-2,3,5-trifluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene?
The IUPAC name of 6-[2-[4-(4-ethylcyclohexyl)-2,3,5-trifluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene (CID 139854076) is 6-[2-[4-(4-ethylcyclohexyl)-2,3,5-trifluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene.
What is the SMILES notation for 6-[2-[4-(4-ethylcyclohexyl)-2,3,5-trifluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene?
The canonical SMILES for 6-[2-[4-(4-ethylcyclohexyl)-2,3,5-trifluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene is CCC1CCC(c2c(F)cc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)c(F)c2F)CC1.
What is the InChIKey of 6-[2-[4-(4-ethylcyclohexyl)-2,3,5-trifluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene?
The InChIKey is XGTAMWZGKYDGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F6/c1-2-14-3-7-16(8-4-14)22-20(27)12-17(23(29)26(22)32)9-5-15-6-10-19-18(11-15)13-21(28)25(31)24(19)30/h6,10-14,16H,2-4,7-8H2,1H3.
What are the key properties of 6-[2-[4-(4-ethylcyclohexyl)-2,3,5-trifluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene?
6-[2-[4-(4-ethylcyclohexyl)-2,3,5-trifluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene has a molecular weight of 446.43 g/mol, XLogP of 7.76, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(4-ethylcyclohexyl)-2,3,5-trifluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene is sourced from PubChem (CID 139854076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).