2-[2-(4-chloro-3-fluorophenyl)ethynyl]-6-(4-ethylcyclohexyl)-1-fluoronaphthalene

C26H23ClF2 — CID 139851363

IUPAC2-[2-(4-chloro-3-fluorophenyl)ethynyl]-6-(4-ethylcyclohexyl)-1-fluoronaphthalene
SMILESCCC1CCC(c2ccc3c(F)c(C#Cc4ccc(Cl)c(F)c4)ccc3c2)CC1
InChIInChI=1S/C26H23ClF2/c1-2-17-3-7-19(8-4-17)21-12-13-23-22(16-21)11-10-20(26(23)29)9-5-18-6-14-24(27)25(28)15-18/h6,10-17,19H,2-4,7-8H2,1H3
InChIKeyOZCUIMZWZIJXCZ-UHFFFAOYSA-N
MW408.92 g/mol
LogP7.86
Rot. Bonds2

About 2-[2-(4-chloro-3-fluorophenyl)ethynyl]-6-(4-ethylcyclohexyl)-1-fluoronaphthalene

2-[2-(4-chloro-3-fluorophenyl)ethynyl]-6-(4-ethylcyclohexyl)-1-fluoronaphthalene (PubChem CID 139851363) has the molecular formula C26H23ClF2 and a molecular weight of 408.92 g/mol. Its IUPAC name is 2-[2-(4-chloro-3-fluorophenyl)ethynyl]-6-(4-ethylcyclohexyl)-1-fluoronaphthalene.

Molecular Properties

Compound Name2-[2-(4-chloro-3-fluorophenyl)ethynyl]-6-(4-ethylcyclohexyl)-1-fluoronaphthalene
PubChem CID139851363
Molecular FormulaC26H23ClF2
Molecular Weight408.92 g/mol
Exact Mass408.15
IUPAC Name2-[2-(4-chloro-3-fluorophenyl)ethynyl]-6-(4-ethylcyclohexyl)-1-fluoronaphthalene
SMILESCCC1CCC(c2ccc3c(F)c(C#Cc4ccc(Cl)c(F)c4)ccc3c2)CC1
InChIInChI=1S/C26H23ClF2/c1-2-17-3-7-19(8-4-17)21-12-13-23-22(16-21)11-10-20(26(23)29)9-5-18-6-14-24(27)25(28)15-18/h6,10-17,19H,2-4,7-8H2,1H3
InChIKeyOZCUIMZWZIJXCZ-UHFFFAOYSA-N
XLogP7.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.92
LogP ≤ 57.86
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

2-[2-(4-chloro-3-fluorophenyl)ethynyl]-6-[2-(4-ethylcyclohexyl)ethyl]-1-fluoronaphthalene
CID 139850950
4-[2-[6-(4-ethylcyclohexyl)-1-fluoronaphthalen-2-yl]ethynyl]-2,6-difluorobenzonitrile
CID 139850984
2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethynyl]-6-(4-ethylcyclohexyl)-1-fluoronaphthalene
CID 139851428
2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-1-fluoro-6-(4-propylcyclohexyl)naphthalene
CID 139851021
6-(4-ethylcyclohexyl)-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene
CID 139851303
2-[2-(4-chloro-3-fluorophenyl)ethynyl]-6-ethyl-1-fluoronaphthalene
CID 139851509
1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-6-(4-hexylcyclohexyl)naphthalene
CID 139851371
2-[2-(4-chloro-3-fluorophenyl)ethynyl]-1-fluoro-6-[2-(4-heptylcyclohexyl)ethyl]naphthalene
CID 139851301
4-[2-[6-(4-but-3-enylcyclohexyl)-1-fluoronaphthalen-2-yl]ethynyl]-2-fluorobenzonitrile
CID 139851298
4-[6-(4-ethylcyclohexyl)-1-fluoronaphthalen-2-yl]-2-fluorobenzonitrile
CID 139823028
2-[2-(4-butylphenyl)ethynyl]-1-fluoro-6-(4-hexylcyclohexyl)naphthalene
CID 139877114
1-fluoro-6-(4-heptylcyclohexyl)-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]naphthalene
CID 139851400

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloro-3-fluorophenyl)ethynyl]-6-(4-ethylcyclohexyl)-1-fluoronaphthalene?
The IUPAC name of 2-[2-(4-chloro-3-fluorophenyl)ethynyl]-6-(4-ethylcyclohexyl)-1-fluoronaphthalene (CID 139851363) is 2-[2-(4-chloro-3-fluorophenyl)ethynyl]-6-(4-ethylcyclohexyl)-1-fluoronaphthalene.
What is the SMILES notation for 2-[2-(4-chloro-3-fluorophenyl)ethynyl]-6-(4-ethylcyclohexyl)-1-fluoronaphthalene?
The canonical SMILES for 2-[2-(4-chloro-3-fluorophenyl)ethynyl]-6-(4-ethylcyclohexyl)-1-fluoronaphthalene is CCC1CCC(c2ccc3c(F)c(C#Cc4ccc(Cl)c(F)c4)ccc3c2)CC1.
What is the InChIKey of 2-[2-(4-chloro-3-fluorophenyl)ethynyl]-6-(4-ethylcyclohexyl)-1-fluoronaphthalene?
The InChIKey is OZCUIMZWZIJXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF2/c1-2-17-3-7-19(8-4-17)21-12-13-23-22(16-21)11-10-20(26(23)29)9-5-18-6-14-24(27)25(28)15-18/h6,10-17,19H,2-4,7-8H2,1H3.
What are the key properties of 2-[2-(4-chloro-3-fluorophenyl)ethynyl]-6-(4-ethylcyclohexyl)-1-fluoronaphthalene?
2-[2-(4-chloro-3-fluorophenyl)ethynyl]-6-(4-ethylcyclohexyl)-1-fluoronaphthalene has a molecular weight of 408.92 g/mol, XLogP of 7.86, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chloro-3-fluorophenyl)ethynyl]-6-(4-ethylcyclohexyl)-1-fluoronaphthalene is sourced from PubChem (CID 139851363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).