6-[2-(4-butyl-2-fluorophenyl)ethynyl]-1,2-difluoronaphthalene

C22H17F3 — CID 139847324

IUPAC6-[2-(4-butyl-2-fluorophenyl)ethynyl]-1,2-difluoronaphthalene
SMILESCCCCc1ccc(C#Cc2ccc3c(F)c(F)ccc3c2)c(F)c1
InChIInChI=1S/C22H17F3/c1-2-3-4-15-5-8-17(21(24)14-15)9-6-16-7-11-19-18(13-16)10-12-20(23)22(19)25/h5,7-8,10-14H,2-4H2,1H3
InChIKeyZXAIMPLDHGNYQM-UHFFFAOYSA-N
MW338.37 g/mol
LogP6.00
Rot. Bonds3

About 6-[2-(4-butyl-2-fluorophenyl)ethynyl]-1,2-difluoronaphthalene

6-[2-(4-butyl-2-fluorophenyl)ethynyl]-1,2-difluoronaphthalene (PubChem CID 139847324) has the molecular formula C22H17F3 and a molecular weight of 338.37 g/mol. Its IUPAC name is 6-[2-(4-butyl-2-fluorophenyl)ethynyl]-1,2-difluoronaphthalene.

Molecular Properties

Compound Name6-[2-(4-butyl-2-fluorophenyl)ethynyl]-1,2-difluoronaphthalene
PubChem CID139847324
Molecular FormulaC22H17F3
Molecular Weight338.37 g/mol
Exact Mass338.13
IUPAC Name6-[2-(4-butyl-2-fluorophenyl)ethynyl]-1,2-difluoronaphthalene
SMILESCCCCc1ccc(C#Cc2ccc3c(F)c(F)ccc3c2)c(F)c1
InChIInChI=1S/C22H17F3/c1-2-3-4-15-5-8-17(21(24)14-15)9-6-16-7-11-19-18(13-16)10-12-20(23)22(19)25/h5,7-8,10-14H,2-4H2,1H3
InChIKeyZXAIMPLDHGNYQM-UHFFFAOYSA-N
XLogP6.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.37
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

6-[2-[4-[2-(4-ethyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-1,2-difluoronaphthalene
CID 139857447
6-[2-[4-[2-(4-butylphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139859425
6-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-1,2-difluoronaphthalene
CID 139847113
2-[2-(4-butylphenyl)ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139876452
6-[2-[4-(2,6-difluoro-4-propylphenyl)-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene
CID 139847057
6-[2-[4-[2-(4-butoxy-2-fluorophenyl)ethynyl]phenyl]ethynyl]-1,2-difluoronaphthalene
CID 139857179
6-[2-[4-(4-ethylphenyl)-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene
CID 139847137
6-[2-(4-butylphenyl)ethynyl]-2-[2-(3,4-difluorophenyl)ethyl]-1-fluoronaphthalene
CID 139850694
2-[2-[4-[2-(4-butylphenyl)ethynyl]phenyl]ethynyl]-1-fluoro-6-heptylnaphthalene
CID 139877237
1-fluoro-6-[2-(4-pentylphenyl)ethyl]-2-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 139876192
1,3-difluoro-6-[2-(2-fluoro-4-hexylphenyl)ethynyl]-2-(trifluoromethoxy)naphthalene
CID 142637977
1,2-difluoro-6-[2-[2-fluoro-4-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]phenyl]ethynyl]naphthalene
CID 139858980

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-butyl-2-fluorophenyl)ethynyl]-1,2-difluoronaphthalene?
The IUPAC name of 6-[2-(4-butyl-2-fluorophenyl)ethynyl]-1,2-difluoronaphthalene (CID 139847324) is 6-[2-(4-butyl-2-fluorophenyl)ethynyl]-1,2-difluoronaphthalene.
What is the SMILES notation for 6-[2-(4-butyl-2-fluorophenyl)ethynyl]-1,2-difluoronaphthalene?
The canonical SMILES for 6-[2-(4-butyl-2-fluorophenyl)ethynyl]-1,2-difluoronaphthalene is CCCCc1ccc(C#Cc2ccc3c(F)c(F)ccc3c2)c(F)c1.
What is the InChIKey of 6-[2-(4-butyl-2-fluorophenyl)ethynyl]-1,2-difluoronaphthalene?
The InChIKey is ZXAIMPLDHGNYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3/c1-2-3-4-15-5-8-17(21(24)14-15)9-6-16-7-11-19-18(13-16)10-12-20(23)22(19)25/h5,7-8,10-14H,2-4H2,1H3.
What are the key properties of 6-[2-(4-butyl-2-fluorophenyl)ethynyl]-1,2-difluoronaphthalene?
6-[2-(4-butyl-2-fluorophenyl)ethynyl]-1,2-difluoronaphthalene has a molecular weight of 338.37 g/mol, XLogP of 6.00, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-butyl-2-fluorophenyl)ethynyl]-1,2-difluoronaphthalene is sourced from PubChem (CID 139847324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).