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

C31H26F4 — CID 139850661

IUPAC6-[2-(4-butylphenyl)ethynyl]-1-fluoro-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene
SMILESCCCCc1ccc(C#Cc2ccc3c(F)c(CCc4ccc(C(F)(F)F)cc4)ccc3c2)cc1
InChIInChI=1S/C31H26F4/c1-2-3-4-22-5-7-23(8-6-22)9-10-25-14-20-29-27(21-25)17-16-26(30(29)32)15-11-24-12-18-28(19-13-24)31(33,34)35/h5-8,12-14,16-21H,2-4,11,15H2,1H3
InChIKeyMTSQGCKCHUUZCG-UHFFFAOYSA-N
MW474.54 g/mol
LogP8.53
Rot. Bonds6

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

6-[2-(4-butylphenyl)ethynyl]-1-fluoro-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene (PubChem CID 139850661) has the molecular formula C31H26F4 and a molecular weight of 474.54 g/mol. Its IUPAC name is 6-[2-(4-butylphenyl)ethynyl]-1-fluoro-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene.

Molecular Properties

Compound Name6-[2-(4-butylphenyl)ethynyl]-1-fluoro-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene
PubChem CID139850661
Molecular FormulaC31H26F4
Molecular Weight474.54 g/mol
Exact Mass474.20
IUPAC Name6-[2-(4-butylphenyl)ethynyl]-1-fluoro-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene
SMILESCCCCc1ccc(C#Cc2ccc3c(F)c(CCc4ccc(C(F)(F)F)cc4)ccc3c2)cc1
InChIInChI=1S/C31H26F4/c1-2-3-4-22-5-7-23(8-6-22)9-10-25-14-20-29-27(21-25)17-16-26(30(29)32)15-11-24-12-18-28(19-13-24)31(33,34)35/h5-8,12-14,16-21H,2-4,11,15H2,1H3
InChIKeyMTSQGCKCHUUZCG-UHFFFAOYSA-N
XLogP8.53
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 ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 6-[2-(4-butylphenyl)ethynyl]-1-fluoro-2-[2-[4-(trifluoromethyl)phenyl]ethyl]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

2-[2-(4-butylphenyl)ethyl]-1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalene
CID 139877052
6-[2-(4-butylphenyl)ethynyl]-1-fluoro-2-[4-(trifluoromethyl)phenyl]naphthalene
CID 139850769
6-[2-[4-[2-(4-butylphenyl)ethyl]phenyl]ethynyl]-2-ethyl-1-fluoronaphthalene
CID 139876353
6-[2-(4-butylphenyl)ethynyl]-2-[2-(3,4-difluorophenyl)ethyl]-1-fluoronaphthalene
CID 139850694
1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-[2-(4-propylphenyl)ethyl]naphthalene
CID 139876368
1-fluoro-6-[2-[4-[2-(4-hexylphenyl)ethyl]phenyl]ethynyl]-2-pentylnaphthalene
CID 139877511
1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 139850550
1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-propylnaphthalene
CID 139875712
2-butyl-1-fluoro-6-[2-[4-(4-heptylphenyl)phenyl]ethynyl]naphthalene
CID 139876275
1-fluoro-6-(4-pentylphenyl)-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene
CID 139873693
2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalene
CID 139850766
1-fluoro-2-pentyl-6-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139877137

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-butylphenyl)ethynyl]-1-fluoro-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene?
The IUPAC name of 6-[2-(4-butylphenyl)ethynyl]-1-fluoro-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene (CID 139850661) is 6-[2-(4-butylphenyl)ethynyl]-1-fluoro-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene.
What is the SMILES notation for 6-[2-(4-butylphenyl)ethynyl]-1-fluoro-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene?
The canonical SMILES for 6-[2-(4-butylphenyl)ethynyl]-1-fluoro-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene is CCCCc1ccc(C#Cc2ccc3c(F)c(CCc4ccc(C(F)(F)F)cc4)ccc3c2)cc1.
What is the InChIKey of 6-[2-(4-butylphenyl)ethynyl]-1-fluoro-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene?
The InChIKey is MTSQGCKCHUUZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F4/c1-2-3-4-22-5-7-23(8-6-22)9-10-25-14-20-29-27(21-25)17-16-26(30(29)32)15-11-24-12-18-28(19-13-24)31(33,34)35/h5-8,12-14,16-21H,2-4,11,15H2,1H3.
What are the key properties of 6-[2-(4-butylphenyl)ethynyl]-1-fluoro-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene?
6-[2-(4-butylphenyl)ethynyl]-1-fluoro-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene has a molecular weight of 474.54 g/mol, XLogP of 8.53, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-butylphenyl)ethynyl]-1-fluoro-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene is sourced from PubChem (CID 139850661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).