6-(4-but-3-enylphenyl)-2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-1-fluoronaphthalene

C29H22F6 — CID 139873017

IUPAC6-(4-but-3-enylphenyl)-2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-1-fluoronaphthalene
SMILESC=CCCc1ccc(-c2ccc3c(F)c(CCc4cc(F)c(C(F)(F)F)c(F)c4)ccc3c2)cc1
InChIInChI=1S/C29H22F6/c1-2-3-4-18-5-8-20(9-6-18)22-13-14-24-23(17-22)12-11-21(28(24)32)10-7-19-15-25(30)27(26(31)16-19)29(33,34)35/h2,5-6,8-9,11-17H,1,3-4,7,10H2
InChIKeyDQOLSNXRJHZXNF-UHFFFAOYSA-N
MW484.48 g/mol
LogP8.85
Rot. Bonds7

About 6-(4-but-3-enylphenyl)-2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-1-fluoronaphthalene

6-(4-but-3-enylphenyl)-2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-1-fluoronaphthalene (PubChem CID 139873017) has the molecular formula C29H22F6 and a molecular weight of 484.48 g/mol. Its IUPAC name is 6-(4-but-3-enylphenyl)-2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-1-fluoronaphthalene.

Molecular Properties

Compound Name6-(4-but-3-enylphenyl)-2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-1-fluoronaphthalene
PubChem CID139873017
Molecular FormulaC29H22F6
Molecular Weight484.48 g/mol
Exact Mass484.16
IUPAC Name6-(4-but-3-enylphenyl)-2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-1-fluoronaphthalene
SMILESC=CCCc1ccc(-c2ccc3c(F)c(CCc4cc(F)c(C(F)(F)F)c(F)c4)ccc3c2)cc1
InChIInChI=1S/C29H22F6/c1-2-3-4-18-5-8-20(9-6-18)22-13-14-24-23(17-22)12-11-21(28(24)32)10-7-19-15-25(30)27(26(31)16-19)29(33,34)35/h2,5-6,8-9,11-17H,1,3-4,7,10H2
InChIKeyDQOLSNXRJHZXNF-UHFFFAOYSA-N
XLogP8.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.48
LogP ≤ 58.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

5-but-3-enyl-2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]pyridine
CID 139870793
4-[2-[6-(4-but-3-enylphenyl)-1-fluoronaphthalen-2-yl]ethyl]-2-fluorobenzonitrile
CID 139872494
6-(4-but-3-enyl-2,6-difluorophenyl)-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalene
CID 139875498
6-(4-but-3-enyl-2-fluorophenyl)-1-fluoro-2-[2-(4-fluorophenyl)ethyl]naphthalene
CID 139875167
6-(4-but-3-enyl-2-fluorophenyl)-1-fluoro-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene
CID 139872752
6-(4-but-3-enylphenyl)-1-fluoro-2-(trifluoromethyl)naphthalene
CID 139855517
2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-1-fluoro-6-[2-(4-propylphenyl)ethyl]naphthalene
CID 139872661
6-[2-(4-but-3-enylphenyl)ethyl]-2-[2-(4-chloro-3-fluorophenyl)ethyl]-1-fluoronaphthalene
CID 139873753
6-[2-(4-but-3-enyl-2-fluorophenyl)ethyl]-2-[2-(4-chlorophenyl)ethyl]-1-fluoronaphthalene
CID 139872248
2-but-3-enyl-6-[4-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]phenyl]naphthalene
CID 68533355
2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-6-(4-ethyl-2-fluorophenyl)-1-fluoronaphthalene
CID 139874865
6-(2,6-difluoro-4-propylphenyl)-2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-1-fluoronaphthalene
CID 139872854

Frequently Asked Questions

What is the IUPAC name of 6-(4-but-3-enylphenyl)-2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-1-fluoronaphthalene?
The IUPAC name of 6-(4-but-3-enylphenyl)-2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-1-fluoronaphthalene (CID 139873017) is 6-(4-but-3-enylphenyl)-2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-1-fluoronaphthalene.
What is the SMILES notation for 6-(4-but-3-enylphenyl)-2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-1-fluoronaphthalene?
The canonical SMILES for 6-(4-but-3-enylphenyl)-2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-1-fluoronaphthalene is C=CCCc1ccc(-c2ccc3c(F)c(CCc4cc(F)c(C(F)(F)F)c(F)c4)ccc3c2)cc1.
What is the InChIKey of 6-(4-but-3-enylphenyl)-2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-1-fluoronaphthalene?
The InChIKey is DQOLSNXRJHZXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F6/c1-2-3-4-18-5-8-20(9-6-18)22-13-14-24-23(17-22)12-11-21(28(24)32)10-7-19-15-25(30)27(26(31)16-19)29(33,34)35/h2,5-6,8-9,11-17H,1,3-4,7,10H2.
What are the key properties of 6-(4-but-3-enylphenyl)-2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-1-fluoronaphthalene?
6-(4-but-3-enylphenyl)-2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-1-fluoronaphthalene has a molecular weight of 484.48 g/mol, XLogP of 8.85, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-but-3-enylphenyl)-2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-1-fluoronaphthalene is sourced from PubChem (CID 139873017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).