2-[2-(4-butyl-2,3-difluorophenyl)ethynyl]-6-fluoronaphthalene

C22H17F3 — CID 139854018

IUPAC2-[2-(4-butyl-2,3-difluorophenyl)ethynyl]-6-fluoronaphthalene
SMILESCCCCc1ccc(C#Cc2ccc3cc(F)ccc3c2)c(F)c1F
InChIInChI=1S/C22H17F3/c1-2-3-4-16-9-10-17(22(25)21(16)24)7-5-15-6-8-19-14-20(23)12-11-18(19)13-15/h6,8-14H,2-4H2,1H3
InChIKeyRLJNLENIECVTDI-UHFFFAOYSA-N
MW338.37 g/mol
LogP6.00
Rot. Bonds3

About 2-[2-(4-butyl-2,3-difluorophenyl)ethynyl]-6-fluoronaphthalene

2-[2-(4-butyl-2,3-difluorophenyl)ethynyl]-6-fluoronaphthalene (PubChem CID 139854018) has the molecular formula C22H17F3 and a molecular weight of 338.37 g/mol. Its IUPAC name is 2-[2-(4-butyl-2,3-difluorophenyl)ethynyl]-6-fluoronaphthalene.

Molecular Properties

Compound Name2-[2-(4-butyl-2,3-difluorophenyl)ethynyl]-6-fluoronaphthalene
PubChem CID139854018
Molecular FormulaC22H17F3
Molecular Weight338.37 g/mol
Exact Mass338.13
IUPAC Name2-[2-(4-butyl-2,3-difluorophenyl)ethynyl]-6-fluoronaphthalene
SMILESCCCCc1ccc(C#Cc2ccc3cc(F)ccc3c2)c(F)c1F
InChIInChI=1S/C22H17F3/c1-2-3-4-16-9-10-17(22(25)21(16)24)7-5-15-6-8-19-14-20(23)12-11-18(19)13-15/h6,8-14H,2-4H2,1H3
InChIKeyRLJNLENIECVTDI-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

2-[2-[4-(4-butylphenyl)-2-fluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139858681
1-butyl-2,3-difluoro-4-[2-(4-propoxyphenyl)ethynyl]benzene
CID 67865387
2-fluoro-6-[2-(2,3,5-trifluoro-4-propylphenyl)ethynyl]naphthalene
CID 139854129
5-butyl-2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine
CID 139858362
2-fluoro-6-[2-[4-(4-propylphenyl)phenyl]ethynyl]naphthalene
CID 139858897
6-[2-(4-but-3-enyl-2,3-difluorophenyl)ethynyl]-2,3-difluoronaphthalene
CID 139854280
1-butyl-4-[2-[4-[2-(4-ethylphenyl)ethynyl]-3-fluorophenyl]ethynyl]-2-fluorobenzene
CID 22112421
1-butyl-4-[2-[4-[2-(4-ethylphenyl)ethynyl]-2-fluorophenyl]ethynyl]-2-fluorobenzene
CID 22112368
2-[2-(4-butylphenyl)ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139876452
6-[2-(4-ethylphenyl)ethynyl]-1-fluoro-2-heptylnaphthalene
CID 139876124
2-butyl-1-fluoro-6-[2-[4-(4-heptylphenyl)phenyl]ethynyl]naphthalene
CID 139876275
6-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1-fluoro-2-hexylnaphthalene
CID 139877289

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-butyl-2,3-difluorophenyl)ethynyl]-6-fluoronaphthalene?
The IUPAC name of 2-[2-(4-butyl-2,3-difluorophenyl)ethynyl]-6-fluoronaphthalene (CID 139854018) is 2-[2-(4-butyl-2,3-difluorophenyl)ethynyl]-6-fluoronaphthalene.
What is the SMILES notation for 2-[2-(4-butyl-2,3-difluorophenyl)ethynyl]-6-fluoronaphthalene?
The canonical SMILES for 2-[2-(4-butyl-2,3-difluorophenyl)ethynyl]-6-fluoronaphthalene is CCCCc1ccc(C#Cc2ccc3cc(F)ccc3c2)c(F)c1F.
What is the InChIKey of 2-[2-(4-butyl-2,3-difluorophenyl)ethynyl]-6-fluoronaphthalene?
The InChIKey is RLJNLENIECVTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3/c1-2-3-4-16-9-10-17(22(25)21(16)24)7-5-15-6-8-19-14-20(23)12-11-18(19)13-15/h6,8-14H,2-4H2,1H3.
What are the key properties of 2-[2-(4-butyl-2,3-difluorophenyl)ethynyl]-6-fluoronaphthalene?
2-[2-(4-butyl-2,3-difluorophenyl)ethynyl]-6-fluoronaphthalene 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 2-[2-(4-butyl-2,3-difluorophenyl)ethynyl]-6-fluoronaphthalene is sourced from PubChem (CID 139854018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).