6-(4-ethylcyclohexyl)-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene

C27H24F4O — CID 139851303

IUPAC6-(4-ethylcyclohexyl)-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene
SMILESCCC1CCC(c2ccc3c(F)c(C#Cc4ccc(OC(F)(F)F)cc4)ccc3c2)CC1
InChIInChI=1S/C27H24F4O/c1-2-18-3-8-20(9-4-18)22-13-16-25-23(17-22)12-11-21(26(25)28)10-5-19-6-14-24(15-7-19)32-27(29,30)31/h6-7,11-18,20H,2-4,8-9H2,1H3
InChIKeyIMBRAWRDIAXKPB-UHFFFAOYSA-N
MW440.48 g/mol
LogP7.96
Rot. Bonds3

About 6-(4-ethylcyclohexyl)-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene

6-(4-ethylcyclohexyl)-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene (PubChem CID 139851303) has the molecular formula C27H24F4O and a molecular weight of 440.48 g/mol. Its IUPAC name is 6-(4-ethylcyclohexyl)-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene.

Molecular Properties

Compound Name6-(4-ethylcyclohexyl)-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene
PubChem CID139851303
Molecular FormulaC27H24F4O
Molecular Weight440.48 g/mol
Exact Mass440.18
IUPAC Name6-(4-ethylcyclohexyl)-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene
SMILESCCC1CCC(c2ccc3c(F)c(C#Cc4ccc(OC(F)(F)F)cc4)ccc3c2)CC1
InChIInChI=1S/C27H24F4O/c1-2-18-3-8-20(9-4-18)22-13-16-25-23(17-22)12-11-21(26(25)28)10-5-19-6-14-24(15-7-19)32-27(29,30)31/h6-7,11-18,20H,2-4,8-9H2,1H3
InChIKeyIMBRAWRDIAXKPB-UHFFFAOYSA-N
XLogP7.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.48
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethylcyclohexyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
CID 67864736
2-[2-(4-chloro-3-fluorophenyl)ethynyl]-6-(4-ethylcyclohexyl)-1-fluoronaphthalene
CID 139851363
1-fluoro-6-(4-heptylcyclohexyl)-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]naphthalene
CID 139851400
2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethynyl]-6-(4-ethylcyclohexyl)-1-fluoronaphthalene
CID 139851428
4-[2-[6-(4-ethylcyclohexyl)-1-fluoronaphthalen-2-yl]ethynyl]-2,6-difluorobenzonitrile
CID 139850984
1-fluoro-6-[2-(4-propylphenyl)ethynyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene
CID 139850671
2-[2-(4-butylphenyl)ethynyl]-1-fluoro-6-(4-hexylcyclohexyl)naphthalene
CID 139877114
2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-1-fluoro-6-(4-propylcyclohexyl)naphthalene
CID 139851021
1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-6-(4-hexylcyclohexyl)naphthalene
CID 139851371
1-fluoro-6-(4-pentylphenyl)-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene
CID 139851535
1-fluoro-6-[2-(4-hexylphenyl)ethyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene
CID 139851030
1-fluoro-2-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-6-propylnaphthalene
CID 139877385

Frequently Asked Questions

What is the IUPAC name of 6-(4-ethylcyclohexyl)-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene?
The IUPAC name of 6-(4-ethylcyclohexyl)-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene (CID 139851303) is 6-(4-ethylcyclohexyl)-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene.
What is the SMILES notation for 6-(4-ethylcyclohexyl)-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene?
The canonical SMILES for 6-(4-ethylcyclohexyl)-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene is CCC1CCC(c2ccc3c(F)c(C#Cc4ccc(OC(F)(F)F)cc4)ccc3c2)CC1.
What is the InChIKey of 6-(4-ethylcyclohexyl)-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene?
The InChIKey is IMBRAWRDIAXKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F4O/c1-2-18-3-8-20(9-4-18)22-13-16-25-23(17-22)12-11-21(26(25)28)10-5-19-6-14-24(15-7-19)32-27(29,30)31/h6-7,11-18,20H,2-4,8-9H2,1H3.
What are the key properties of 6-(4-ethylcyclohexyl)-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene?
6-(4-ethylcyclohexyl)-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene has a molecular weight of 440.48 g/mol, XLogP of 7.96, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethylcyclohexyl)-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene is sourced from PubChem (CID 139851303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).