1-fluoro-6-[2-(4-pentylphenyl)ethynyl]-2-[4-(2,2,2-trifluoroethyl)phenyl]naphthalene

C31H26F4 — CID 139850799

IUPAC1-fluoro-6-[2-(4-pentylphenyl)ethynyl]-2-[4-(2,2,2-trifluoroethyl)phenyl]naphthalene
SMILESCCCCCc1ccc(C#Cc2ccc3c(F)c(-c4ccc(CC(F)(F)F)cc4)ccc3c2)cc1
InChIInChI=1S/C31H26F4/c1-2-3-4-5-22-6-8-23(9-7-22)10-11-24-14-18-29-27(20-24)17-19-28(30(29)32)26-15-12-25(13-16-26)21-31(33,34)35/h6-9,12-20H,2-5,21H2,1H3
InChIKeyCDZBIJSAIIXSRO-UHFFFAOYSA-N
MW474.54 g/mol
LogP8.88
Rot. Bonds6

About 1-fluoro-6-[2-(4-pentylphenyl)ethynyl]-2-[4-(2,2,2-trifluoroethyl)phenyl]naphthalene

1-fluoro-6-[2-(4-pentylphenyl)ethynyl]-2-[4-(2,2,2-trifluoroethyl)phenyl]naphthalene (PubChem CID 139850799) has the molecular formula C31H26F4 and a molecular weight of 474.54 g/mol. Its IUPAC name is 1-fluoro-6-[2-(4-pentylphenyl)ethynyl]-2-[4-(2,2,2-trifluoroethyl)phenyl]naphthalene.

Molecular Properties

Compound Name1-fluoro-6-[2-(4-pentylphenyl)ethynyl]-2-[4-(2,2,2-trifluoroethyl)phenyl]naphthalene
PubChem CID139850799
Molecular FormulaC31H26F4
Molecular Weight474.54 g/mol
Exact Mass474.20
IUPAC Name1-fluoro-6-[2-(4-pentylphenyl)ethynyl]-2-[4-(2,2,2-trifluoroethyl)phenyl]naphthalene
SMILESCCCCCc1ccc(C#Cc2ccc3c(F)c(-c4ccc(CC(F)(F)F)cc4)ccc3c2)cc1
InChIInChI=1S/C31H26F4/c1-2-3-4-5-22-6-8-23(9-7-22)10-11-24-14-18-29-27(20-24)17-19-28(30(29)32)26-15-12-25(13-16-26)21-31(33,34)35/h6-9,12-20H,2-5,21H2,1H3
InChIKeyCDZBIJSAIIXSRO-UHFFFAOYSA-N
XLogP8.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.54
LogP ≤ 58.88
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'}

Analyze 1-fluoro-6-[2-(4-pentylphenyl)ethynyl]-2-[4-(2,2,2-trifluoroethyl)phenyl]naphthalene 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

1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-(4-pentylphenyl)naphthalene
CID 139876040
1-fluoro-2-(4-heptylphenyl)-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139876950
2-(4-ethylphenyl)-1-fluoro-6-[2-(4-hexylphenyl)ethynyl]naphthalene
CID 139877520
2-(4-chlorophenyl)-1-fluoro-6-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 139850571
6-[2-(4-butylphenyl)ethynyl]-1-fluoro-2-[4-(trifluoromethyl)phenyl]naphthalene
CID 139850769
1-fluoro-6-[2-(4-heptylphenyl)ethynyl]-2-[4-(trifluoromethoxy)phenyl]naphthalene
CID 139850527
1-fluoro-2-[3-fluoro-4-(trifluoromethyl)phenyl]-6-[2-(4-hexylphenyl)ethynyl]naphthalene
CID 139850494
6-[2-(4-butylphenyl)ethynyl]-2-(4-chlorophenyl)-1-fluoronaphthalene
CID 139850745
2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethyl)phenyl]ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139850584
6-[2-(4-butylphenyl)ethynyl]-1-fluoro-2-[4-[(E)-pent-3-enyl]phenyl]naphthalene
CID 139877090
2-[2-(4-butylphenyl)ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139876452
2-butyl-1-fluoro-6-[2-[4-(4-heptylphenyl)phenyl]ethynyl]naphthalene
CID 139876275

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-6-[2-(4-pentylphenyl)ethynyl]-2-[4-(2,2,2-trifluoroethyl)phenyl]naphthalene?
The IUPAC name of 1-fluoro-6-[2-(4-pentylphenyl)ethynyl]-2-[4-(2,2,2-trifluoroethyl)phenyl]naphthalene (CID 139850799) is 1-fluoro-6-[2-(4-pentylphenyl)ethynyl]-2-[4-(2,2,2-trifluoroethyl)phenyl]naphthalene.
What is the SMILES notation for 1-fluoro-6-[2-(4-pentylphenyl)ethynyl]-2-[4-(2,2,2-trifluoroethyl)phenyl]naphthalene?
The canonical SMILES for 1-fluoro-6-[2-(4-pentylphenyl)ethynyl]-2-[4-(2,2,2-trifluoroethyl)phenyl]naphthalene is CCCCCc1ccc(C#Cc2ccc3c(F)c(-c4ccc(CC(F)(F)F)cc4)ccc3c2)cc1.
What is the InChIKey of 1-fluoro-6-[2-(4-pentylphenyl)ethynyl]-2-[4-(2,2,2-trifluoroethyl)phenyl]naphthalene?
The InChIKey is CDZBIJSAIIXSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F4/c1-2-3-4-5-22-6-8-23(9-7-22)10-11-24-14-18-29-27(20-24)17-19-28(30(29)32)26-15-12-25(13-16-26)21-31(33,34)35/h6-9,12-20H,2-5,21H2,1H3.
What are the key properties of 1-fluoro-6-[2-(4-pentylphenyl)ethynyl]-2-[4-(2,2,2-trifluoroethyl)phenyl]naphthalene?
1-fluoro-6-[2-(4-pentylphenyl)ethynyl]-2-[4-(2,2,2-trifluoroethyl)phenyl]naphthalene has a molecular weight of 474.54 g/mol, XLogP of 8.88, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-6-[2-(4-pentylphenyl)ethynyl]-2-[4-(2,2,2-trifluoroethyl)phenyl]naphthalene is sourced from PubChem (CID 139850799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).