1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-propylnaphthalene

C27H29F — CID 139875712

IUPAC1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-propylnaphthalene
SMILESCCCCCCc1ccc(C#Cc2ccc3c(F)c(CCC)ccc3c2)cc1
InChIInChI=1S/C27H29F/c1-3-5-6-7-9-21-10-12-22(13-11-21)14-15-23-16-19-26-25(20-23)18-17-24(8-4-2)27(26)28/h10-13,16-20H,3-9H2,1-2H3
InChIKeyBZKYOGRCISXVMA-UHFFFAOYSA-N
MW372.53 g/mol
LogP7.45
Rot. Bonds7

About 1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-propylnaphthalene

1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-propylnaphthalene (PubChem CID 139875712) has the molecular formula C27H29F and a molecular weight of 372.53 g/mol. Its IUPAC name is 1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-propylnaphthalene.

Molecular Properties

Compound Name1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-propylnaphthalene
PubChem CID139875712
Molecular FormulaC27H29F
Molecular Weight372.53 g/mol
Exact Mass372.23
IUPAC Name1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-propylnaphthalene
SMILESCCCCCCc1ccc(C#Cc2ccc3c(F)c(CCC)ccc3c2)cc1
InChIInChI=1S/C27H29F/c1-3-5-6-7-9-21-10-12-22(13-11-21)14-15-23-16-19-26-25(20-23)18-17-24(8-4-2)27(26)28/h10-13,16-20H,3-9H2,1-2H3
InChIKeyBZKYOGRCISXVMA-UHFFFAOYSA-N
XLogP7.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.53
LogP ≤ 57.45
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'}

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Related Compounds

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-heptyl-6-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139876512
1-fluoro-2-pentyl-6-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139877137
2-butyl-1-fluoro-6-[2-[4-(4-heptylphenyl)phenyl]ethynyl]naphthalene
CID 139876275
1-fluoro-2-propyl-6-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139877196
2-[2-(4-butylphenyl)ethyl]-1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalene
CID 139877052
6-[2-(4-ethylphenyl)ethynyl]-1-fluoro-2-heptylnaphthalene
CID 139876124
6-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1-fluoro-2-hexylnaphthalene
CID 139877289
2-but-3-enyl-1-fluoro-6-[2-[4-(4-heptylphenyl)phenyl]ethynyl]naphthalene
CID 139877448
2-but-3-enyl-1-fluoro-6-[2-[4-[2-(4-pentylphenyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876660
6-[2-[4-[2-(4-butylphenyl)ethyl]phenyl]ethynyl]-2-ethyl-1-fluoronaphthalene
CID 139876353

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-propylnaphthalene?
The IUPAC name of 1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-propylnaphthalene (CID 139875712) is 1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-propylnaphthalene.
What is the SMILES notation for 1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-propylnaphthalene?
The canonical SMILES for 1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-propylnaphthalene is CCCCCCc1ccc(C#Cc2ccc3c(F)c(CCC)ccc3c2)cc1.
What is the InChIKey of 1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-propylnaphthalene?
The InChIKey is BZKYOGRCISXVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F/c1-3-5-6-7-9-21-10-12-22(13-11-21)14-15-23-16-19-26-25(20-23)18-17-24(8-4-2)27(26)28/h10-13,16-20H,3-9H2,1-2H3.
What are the key properties of 1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-propylnaphthalene?
1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-propylnaphthalene has a molecular weight of 372.53 g/mol, XLogP of 7.45, 7 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-hexylphenyl)ethynyl]-2-propylnaphthalene is sourced from PubChem (CID 139875712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).