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

C28H26F4O — CID 139856368

IUPAC6-[4-[2-(4-ethylcyclohexyl)ethynyl]phenyl]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene
SMILESCCC1CCC(C#Cc2ccc(-c3ccc4c(F)c(OCC(F)(F)F)ccc4c3)cc2)CC1
InChIInChI=1S/C28H26F4O/c1-2-19-3-5-20(6-4-19)7-8-21-9-11-22(12-10-21)23-13-15-25-24(17-23)14-16-26(27(25)29)33-18-28(30,31)32/h9-17,19-20H,2-6,18H2,1H3
InChIKeyXBOCGXPKXKYXHU-UHFFFAOYSA-N
MW454.51 g/mol
LogP8.15
Rot. Bonds4

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

6-[4-[2-(4-ethylcyclohexyl)ethynyl]phenyl]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene (PubChem CID 139856368) has the molecular formula C28H26F4O and a molecular weight of 454.51 g/mol. Its IUPAC name is 6-[4-[2-(4-ethylcyclohexyl)ethynyl]phenyl]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene.

Molecular Properties

Compound Name6-[4-[2-(4-ethylcyclohexyl)ethynyl]phenyl]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene
PubChem CID139856368
Molecular FormulaC28H26F4O
Molecular Weight454.51 g/mol
Exact Mass454.19
IUPAC Name6-[4-[2-(4-ethylcyclohexyl)ethynyl]phenyl]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene
SMILESCCC1CCC(C#Cc2ccc(-c3ccc4c(F)c(OCC(F)(F)F)ccc4c3)cc2)CC1
InChIInChI=1S/C28H26F4O/c1-2-19-3-5-20(6-4-19)7-8-21-9-11-22(12-10-21)23-13-15-25-24(17-23)14-16-26(27(25)29)33-18-28(30,31)32/h9-17,19-20H,2-6,18H2,1H3
InChIKeyXBOCGXPKXKYXHU-UHFFFAOYSA-N
XLogP8.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.51
LogP ≤ 58.15
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-fluoro-6-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]-2-(2,2,2-trifluoroethoxy)naphthalene
CID 139855938
6-[4-[2-(4-ethylcyclohexyl)ethynyl]-2-fluorophenyl]-1,3-difluoro-2-(2,2,2-trifluoroethoxy)naphthalene
CID 139855768
2-(difluoromethoxy)-1-fluoro-6-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]naphthalene
CID 139855353
6-[2-(4-ethynylcyclohexyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethynyl]naphthalene
CID 139851231
2-(difluoromethoxy)-6-[4-[2-(4-ethylcyclohexyl)ethynyl]-2-fluorophenyl]-1,3-difluoronaphthalene
CID 139856248
6-(2,6-difluoro-4-pentylphenyl)-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene
CID 139856604
1-[2-(4-ethylcyclohexyl)ethynyl]-4-(4-hexoxyphenyl)benzene
CID 57314707
4-[4-[2-(4-ethylcyclohexyl)ethynyl]phenyl]benzonitrile;4-[4-[2-(4-propylcyclohexyl)ethynyl]phenyl]benzonitrile
CID 70383381
6-(4-ethoxyphenyl)-1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene
CID 139875219
2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6-[2-(4-ethylcyclohexyl)ethyl]-1-fluoronaphthalene
CID 139873933
1-fluoro-6-(2-fluoro-4-pentylphenyl)-2-(2,2,2-trifluoroethoxy)naphthalene
CID 139855410
2,6-difluoro-4-[4-[2-(4-propylcyclohexyl)ethynyl]phenyl]aniline
CID 167218017

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(4-ethylcyclohexyl)ethynyl]phenyl]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene?
The IUPAC name of 6-[4-[2-(4-ethylcyclohexyl)ethynyl]phenyl]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene (CID 139856368) is 6-[4-[2-(4-ethylcyclohexyl)ethynyl]phenyl]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene.
What is the SMILES notation for 6-[4-[2-(4-ethylcyclohexyl)ethynyl]phenyl]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene?
The canonical SMILES for 6-[4-[2-(4-ethylcyclohexyl)ethynyl]phenyl]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene is CCC1CCC(C#Cc2ccc(-c3ccc4c(F)c(OCC(F)(F)F)ccc4c3)cc2)CC1.
What is the InChIKey of 6-[4-[2-(4-ethylcyclohexyl)ethynyl]phenyl]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene?
The InChIKey is XBOCGXPKXKYXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F4O/c1-2-19-3-5-20(6-4-19)7-8-21-9-11-22(12-10-21)23-13-15-25-24(17-23)14-16-26(27(25)29)33-18-28(30,31)32/h9-17,19-20H,2-6,18H2,1H3.
What are the key properties of 6-[4-[2-(4-ethylcyclohexyl)ethynyl]phenyl]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene?
6-[4-[2-(4-ethylcyclohexyl)ethynyl]phenyl]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene has a molecular weight of 454.51 g/mol, XLogP of 8.15, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(4-ethylcyclohexyl)ethynyl]phenyl]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene is sourced from PubChem (CID 139856368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).