6-[2-(4-butylcyclohexyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]naphthalene

C31H31F5 — CID 139850828

IUPAC6-[2-(4-butylcyclohexyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]naphthalene
SMILESCCCCC1CCC(CCc2ccc3c(F)c(C#Cc4ccc(C(F)(F)F)c(F)c4)ccc3c2)CC1
InChIInChI=1S/C31H31F5/c1-2-3-4-21-5-7-22(8-6-21)9-10-23-12-17-27-26(19-23)16-15-25(30(27)33)14-11-24-13-18-28(29(32)20-24)31(34,35)36/h12-13,15-22H,2-10H2,1H3
InChIKeyJYTKOOLMTCIVMR-UHFFFAOYSA-N
MW498.58 g/mol
LogP9.47
Rot. Bonds6

About 6-[2-(4-butylcyclohexyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]naphthalene

6-[2-(4-butylcyclohexyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]naphthalene (PubChem CID 139850828) has the molecular formula C31H31F5 and a molecular weight of 498.58 g/mol. Its IUPAC name is 6-[2-(4-butylcyclohexyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]naphthalene.

Molecular Properties

Compound Name6-[2-(4-butylcyclohexyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]naphthalene
PubChem CID139850828
Molecular FormulaC31H31F5
Molecular Weight498.58 g/mol
Exact Mass498.23
IUPAC Name6-[2-(4-butylcyclohexyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]naphthalene
SMILESCCCCC1CCC(CCc2ccc3c(F)c(C#Cc4ccc(C(F)(F)F)c(F)c4)ccc3c2)CC1
InChIInChI=1S/C31H31F5/c1-2-3-4-21-5-7-22(8-6-21)9-10-23-12-17-27-26(19-23)16-15-25(30(27)33)14-11-24-13-18-28(29(32)20-24)31(34,35)36/h12-13,15-22H,2-10H2,1H3
InChIKeyJYTKOOLMTCIVMR-UHFFFAOYSA-N
XLogP9.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.58
LogP ≤ 59.47
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

1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-6-[2-(4-heptylcyclohexyl)ethyl]naphthalene
CID 139851555
1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-6-[2-(4-hexylcyclohexyl)ethyl]naphthalene
CID 139851149
2-[2-(4-chloro-3-fluorophenyl)ethynyl]-1-fluoro-6-[2-(4-heptylcyclohexyl)ethyl]naphthalene
CID 139851301
6-[2-(4-butylcyclohexyl)ethyl]-2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethynyl]-1-fluoronaphthalene
CID 139851027
1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]-6-[2-(4-pentylcyclohexyl)ethyl]naphthalene
CID 139850972
1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-6-(4-hexylcyclohexyl)naphthalene
CID 139851371
2-[2-(4-ethylphenyl)ethynyl]-1-fluoro-6-[2-(4-pentylcyclohexyl)ethyl]naphthalene
CID 139876297
2-[2-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]ethynyl]-1-fluoro-6-pentylnaphthalene
CID 139876591
1-fluoro-6-heptyl-2-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876314
2-[2-(4-chloro-3-fluorophenyl)ethynyl]-6-[2-(4-ethylcyclohexyl)ethyl]-1-fluoronaphthalene
CID 139850950
2,6-difluoro-4-[2-[1-fluoro-6-[2-(4-hexylcyclohexyl)ethyl]naphthalen-2-yl]ethynyl]benzonitrile
CID 139851407
6-[2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]ethynyl]-1,2-difluoronaphthalene
CID 139858313

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-butylcyclohexyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]naphthalene?
The IUPAC name of 6-[2-(4-butylcyclohexyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]naphthalene (CID 139850828) is 6-[2-(4-butylcyclohexyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]naphthalene.
What is the SMILES notation for 6-[2-(4-butylcyclohexyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]naphthalene?
The canonical SMILES for 6-[2-(4-butylcyclohexyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]naphthalene is CCCCC1CCC(CCc2ccc3c(F)c(C#Cc4ccc(C(F)(F)F)c(F)c4)ccc3c2)CC1.
What is the InChIKey of 6-[2-(4-butylcyclohexyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]naphthalene?
The InChIKey is JYTKOOLMTCIVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F5/c1-2-3-4-21-5-7-22(8-6-21)9-10-23-12-17-27-26(19-23)16-15-25(30(27)33)14-11-24-13-18-28(29(32)20-24)31(34,35)36/h12-13,15-22H,2-10H2,1H3.
What are the key properties of 6-[2-(4-butylcyclohexyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]naphthalene?
6-[2-(4-butylcyclohexyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]naphthalene has a molecular weight of 498.58 g/mol, XLogP of 9.47, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-butylcyclohexyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]naphthalene is sourced from PubChem (CID 139850828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).