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

C31H31F5 — CID 139851371

IUPAC1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-6-(4-hexylcyclohexyl)naphthalene
SMILESCCCCCCC1CCC(c2ccc3c(F)c(C#Cc4ccc(C(F)(F)F)c(F)c4)ccc3c2)CC1
InChIInChI=1S/C31H31F5/c1-2-3-4-5-6-21-7-11-23(12-8-21)25-16-17-27-26(20-25)15-14-24(30(27)33)13-9-22-10-18-28(29(32)19-22)31(34,35)36/h10,14-21,23H,2-8,11-12H2,1H3
InChIKeyCXVCKIAOLIGBNQ-UHFFFAOYSA-N
MW498.58 g/mol
LogP9.78
Rot. Bonds6

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

1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-6-(4-hexylcyclohexyl)naphthalene (PubChem CID 139851371) has the molecular formula C31H31F5 and a molecular weight of 498.58 g/mol. Its IUPAC name is 1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-6-(4-hexylcyclohexyl)naphthalene.

Molecular Properties

Compound Name1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-6-(4-hexylcyclohexyl)naphthalene
PubChem CID139851371
Molecular FormulaC31H31F5
Molecular Weight498.58 g/mol
Exact Mass498.23
IUPAC Name1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-6-(4-hexylcyclohexyl)naphthalene
SMILESCCCCCCC1CCC(c2ccc3c(F)c(C#Cc4ccc(C(F)(F)F)c(F)c4)ccc3c2)CC1
InChIInChI=1S/C31H31F5/c1-2-3-4-5-6-21-7-11-23(12-8-21)25-16-17-27-26(20-25)15-14-24(30(27)33)13-9-22-10-18-28(29(32)19-22)31(34,35)36/h10,14-21,23H,2-8,11-12H2,1H3
InChIKeyCXVCKIAOLIGBNQ-UHFFFAOYSA-N
XLogP9.78
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 ≤ 59.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-fluoro-6-(4-heptylcyclohexyl)-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]naphthalene
CID 139851400
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-butylphenyl)ethynyl]-1-fluoro-6-(4-hexylcyclohexyl)naphthalene
CID 139877114
6-[2-(4-butylcyclohexyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]naphthalene
CID 139850828
2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-1-fluoro-6-(4-hexylcyclohexyl)naphthalene
CID 139851594
1-fluoro-6-(4-pentylcyclohexyl)-2-(trifluoromethyl)naphthalene
CID 139856218
1-fluoro-2-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-6-propylnaphthalene
CID 139877385
2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-1-fluoro-6-(4-propylcyclohexyl)naphthalene
CID 139851021
2-[2-(4-chloro-3-fluorophenyl)ethynyl]-6-(4-ethylcyclohexyl)-1-fluoronaphthalene
CID 139851363
2-[2-(4-chloro-3-fluorophenyl)ethynyl]-1-fluoro-6-[2-(4-heptylcyclohexyl)ethyl]naphthalene
CID 139851301
6-[2-[4-(4-butylcyclohexyl)-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139859513

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-6-(4-hexylcyclohexyl)naphthalene?
The IUPAC name of 1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-6-(4-hexylcyclohexyl)naphthalene (CID 139851371) is 1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-6-(4-hexylcyclohexyl)naphthalene.
What is the SMILES notation for 1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-6-(4-hexylcyclohexyl)naphthalene?
The canonical SMILES for 1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-6-(4-hexylcyclohexyl)naphthalene is CCCCCCC1CCC(c2ccc3c(F)c(C#Cc4ccc(C(F)(F)F)c(F)c4)ccc3c2)CC1.
What is the InChIKey of 1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-6-(4-hexylcyclohexyl)naphthalene?
The InChIKey is CXVCKIAOLIGBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F5/c1-2-3-4-5-6-21-7-11-23(12-8-21)25-16-17-27-26(20-25)15-14-24(30(27)33)13-9-22-10-18-28(29(32)19-22)31(34,35)36/h10,14-21,23H,2-8,11-12H2,1H3.
What are the key properties of 1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-6-(4-hexylcyclohexyl)naphthalene?
1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-6-(4-hexylcyclohexyl)naphthalene has a molecular weight of 498.58 g/mol, XLogP of 9.78, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-6-(4-hexylcyclohexyl)naphthalene is sourced from PubChem (CID 139851371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).