6-[2-[4-(4-butylcyclohexyl)-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene

C28H26F4 — CID 139859513

IUPAC6-[2-[4-(4-butylcyclohexyl)-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene
SMILESCCCCC1CCC(c2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)c(F)c2)CC1
InChIInChI=1S/C28H26F4/c1-2-3-4-18-5-9-20(10-6-18)22-13-12-21(25(29)16-22)11-7-19-8-14-24-23(15-19)17-26(30)28(32)27(24)31/h8,12-18,20H,2-6,9-10H2,1H3
InChIKeyVNTLKLUFCBRXNK-UHFFFAOYSA-N
MW438.51 g/mol
LogP8.26
Rot. Bonds4

About 6-[2-[4-(4-butylcyclohexyl)-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene

6-[2-[4-(4-butylcyclohexyl)-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene (PubChem CID 139859513) has the molecular formula C28H26F4 and a molecular weight of 438.51 g/mol. Its IUPAC name is 6-[2-[4-(4-butylcyclohexyl)-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene.

Molecular Properties

Compound Name6-[2-[4-(4-butylcyclohexyl)-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene
PubChem CID139859513
Molecular FormulaC28H26F4
Molecular Weight438.51 g/mol
Exact Mass438.20
IUPAC Name6-[2-[4-(4-butylcyclohexyl)-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene
SMILESCCCCC1CCC(c2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)c(F)c2)CC1
InChIInChI=1S/C28H26F4/c1-2-3-4-18-5-9-20(10-6-18)22-13-12-21(25(29)16-22)11-7-19-8-14-24-23(15-19)17-26(30)28(32)27(24)31/h8,12-18,20H,2-6,9-10H2,1H3
InChIKeyVNTLKLUFCBRXNK-UHFFFAOYSA-N
XLogP8.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.51
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 6-[2-[4-(4-butylcyclohexyl)-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(4-butylcyclohexyl)-1,2,3-trifluoronaphthalene
CID 58840081
1,2-difluoro-6-[2-[2-fluoro-4-[4-(3-methoxypropyl)cyclohexyl]phenyl]ethynyl]naphthalene
CID 139859357
6-[4-(4-butylcyclohexyl)-2-fluorophenyl]-1,2,3-trifluoronaphthalene;1,2,3-trifluoro-6-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]naphthalene
CID 160628288
1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-6-(4-hexylcyclohexyl)naphthalene
CID 139851371
4-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2-fluorobenzonitrile
CID 70382865
6-[2-[4-(4-ethylcyclohexyl)-2,3,5-trifluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139854076
6-[2-[4-[2-(4-butylphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139859425
2-[2-(4-butylphenyl)ethynyl]-1-fluoro-6-(4-hexylcyclohexyl)naphthalene
CID 139877114
1-fluoro-6-(4-heptylcyclohexyl)-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]naphthalene
CID 139851400
2-[2-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-pentyl-1,3-dioxane
CID 139859402
2-fluoro-4-(4-propylcyclohexyl)-1-[2-(4-propylphenyl)ethynyl]benzene
CID 14365889
4-[4-(4-butylcyclohexyl)cyclohexyl]-2-fluoro-1-(3,3,3-trifluoroprop-1-ynyl)benzene
CID 59247381

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(4-butylcyclohexyl)-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene?
The IUPAC name of 6-[2-[4-(4-butylcyclohexyl)-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene (CID 139859513) is 6-[2-[4-(4-butylcyclohexyl)-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene.
What is the SMILES notation for 6-[2-[4-(4-butylcyclohexyl)-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene?
The canonical SMILES for 6-[2-[4-(4-butylcyclohexyl)-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene is CCCCC1CCC(c2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)c(F)c2)CC1.
What is the InChIKey of 6-[2-[4-(4-butylcyclohexyl)-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene?
The InChIKey is VNTLKLUFCBRXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F4/c1-2-3-4-18-5-9-20(10-6-18)22-13-12-21(25(29)16-22)11-7-19-8-14-24-23(15-19)17-26(30)28(32)27(24)31/h8,12-18,20H,2-6,9-10H2,1H3.
What are the key properties of 6-[2-[4-(4-butylcyclohexyl)-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene?
6-[2-[4-(4-butylcyclohexyl)-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene has a molecular weight of 438.51 g/mol, XLogP of 8.26, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(4-butylcyclohexyl)-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene is sourced from PubChem (CID 139859513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).