1-(4-ethylcyclohexyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene

C23H23F3O — CID 67864736

IUPAC1-(4-ethylcyclohexyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
SMILESCCC1CCC(c2ccc(C#Cc3ccc(OC(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C23H23F3O/c1-2-17-5-11-20(12-6-17)21-13-7-18(8-14-21)3-4-19-9-15-22(16-10-19)27-23(24,25)26/h7-10,13-17,20H,2,5-6,11-12H2,1H3
InChIKeyOTQFHLKLCKTPHR-UHFFFAOYSA-N
MW372.43 g/mol
LogP6.67
Rot. Bonds3

About 1-(4-ethylcyclohexyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene

1-(4-ethylcyclohexyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene (PubChem CID 67864736) has the molecular formula C23H23F3O and a molecular weight of 372.43 g/mol. Its IUPAC name is 1-(4-ethylcyclohexyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1-(4-ethylcyclohexyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
PubChem CID67864736
Molecular FormulaC23H23F3O
Molecular Weight372.43 g/mol
Exact Mass372.17
IUPAC Name1-(4-ethylcyclohexyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
SMILESCCC1CCC(c2ccc(C#Cc3ccc(OC(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C23H23F3O/c1-2-17-5-11-20(12-6-17)21-13-7-18(8-14-21)3-4-19-9-15-22(16-10-19)27-23(24,25)26/h7-10,13-17,20H,2,5-6,11-12H2,1H3
InChIKeyOTQFHLKLCKTPHR-UHFFFAOYSA-N
XLogP6.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.43
LogP ≤ 56.67
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-heptylcyclohexyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
CID 67864922
6-(4-ethylcyclohexyl)-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene
CID 139851303
1-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]-4-(trifluoromethoxy)benzene
CID 19695352
4-[[4-(4-ethylcyclohexyl)phenyl]-difluoromethoxy]benzonitrile
CID 67595253
1-[4-(2,2-difluoropentyl)cyclohexyl]-4-(trifluoromethoxy)benzene
CID 19746989
1-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]-4-(trifluoromethoxy)benzene
CID 54231732
1-ethyl-4-[4-[(E)-4-[4-(trifluoromethoxy)phenyl]but-1-en-3-ynyl]cyclohexyl]benzene
CID 18657401
1-(4-butylcyclohexyl)-4-[2-(4-ethoxyphenyl)ethynyl]benzene
CID 23391128
1-(4-fluorocyclohexyl)-4-(trifluoromethoxy)benzene
CID 23539864
1-[4-[4-(4-ethylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]-4-(trifluoromethoxy)benzene
CID 54336754
1-ethoxy-4-[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl]benzene
CID 67864703
1-[4-(3-methylbutyl)cyclohexyl]-4-[4-(trifluoromethoxy)phenyl]benzene
CID 19702461

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylcyclohexyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene?
The IUPAC name of 1-(4-ethylcyclohexyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene (CID 67864736) is 1-(4-ethylcyclohexyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene.
What is the SMILES notation for 1-(4-ethylcyclohexyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene?
The canonical SMILES for 1-(4-ethylcyclohexyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene is CCC1CCC(c2ccc(C#Cc3ccc(OC(F)(F)F)cc3)cc2)CC1.
What is the InChIKey of 1-(4-ethylcyclohexyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene?
The InChIKey is OTQFHLKLCKTPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3O/c1-2-17-5-11-20(12-6-17)21-13-7-18(8-14-21)3-4-19-9-15-22(16-10-19)27-23(24,25)26/h7-10,13-17,20H,2,5-6,11-12H2,1H3.
What are the key properties of 1-(4-ethylcyclohexyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene?
1-(4-ethylcyclohexyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene has a molecular weight of 372.43 g/mol, XLogP of 6.67, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylcyclohexyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene is sourced from PubChem (CID 67864736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).