2-fluoro-1-(1-fluorohex-1-enyl)-4-[2-(4-pentylphenyl)ethynyl]benzene

C25H28F2 — CID 54438632

IUPAC2-fluoro-1-(1-fluorohex-1-enyl)-4-[2-(4-pentylphenyl)ethynyl]benzene
SMILESCCCCC=C(F)c1ccc(C#Cc2ccc(CCCCC)cc2)cc1F
InChIInChI=1S/C25H28F2/c1-3-5-7-9-20-11-13-21(14-12-20)15-16-22-17-18-23(25(27)19-22)24(26)10-8-6-4-2/h10-14,17-19H,3-9H2,1-2H3
InChIKeyWMMYKFQHEVWNFF-UHFFFAOYSA-N
MW366.50 g/mol
LogP7.46
Rot. Bonds8

About 2-fluoro-1-(1-fluorohex-1-enyl)-4-[2-(4-pentylphenyl)ethynyl]benzene

2-fluoro-1-(1-fluorohex-1-enyl)-4-[2-(4-pentylphenyl)ethynyl]benzene (PubChem CID 54438632) has the molecular formula C25H28F2 and a molecular weight of 366.50 g/mol. Its IUPAC name is 2-fluoro-1-(1-fluorohex-1-enyl)-4-[2-(4-pentylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name2-fluoro-1-(1-fluorohex-1-enyl)-4-[2-(4-pentylphenyl)ethynyl]benzene
PubChem CID54438632
Molecular FormulaC25H28F2
Molecular Weight366.50 g/mol
Exact Mass366.22
IUPAC Name2-fluoro-1-(1-fluorohex-1-enyl)-4-[2-(4-pentylphenyl)ethynyl]benzene
SMILESCCCCC=C(F)c1ccc(C#Cc2ccc(CCCCC)cc2)cc1F
InChIInChI=1S/C25H28F2/c1-3-5-7-9-20-11-13-21(14-12-20)15-16-22-17-18-23(25(27)19-22)24(26)10-8-6-4-2/h10-14,17-19H,3-9H2,1-2H3
InChIKeyWMMYKFQHEVWNFF-UHFFFAOYSA-N
XLogP7.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.50
LogP ≤ 57.46
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

2-fluoro-1-hexyl-4-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112264
2-fluoro-1,4-bis[2-(4-heptylphenyl)ethynyl]benzene
CID 18959969
1-ethyl-2-fluoro-4-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112225
3-[2,6-difluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]prop-2-ynenitrile
CID 163511133
1,3-difluoro-2-[2-(4-hexylphenyl)ethynyl]-5-[2-(4-octylphenyl)ethynyl]benzene
CID 18959989
1,3-difluoro-2,5-bis[2-(4-octylphenyl)ethynyl]benzene
CID 18959970
2,3-difluoro-6-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139858468
2-fluoro-4-[2-(4-heptylphenyl)ethynyl]benzonitrile
CID 67820034
2-fluoro-4-[2-(4-nonylphenyl)ethynyl]benzonitrile
CID 67820097
1,4-difluoro-2-[2-(4-heptylphenyl)ethynyl]-5-[2-(4-nonylphenyl)ethynyl]benzene
CID 18960043
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
2-fluoro-1-[2-(4-heptylphenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]benzene
CID 54074028

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-(1-fluorohex-1-enyl)-4-[2-(4-pentylphenyl)ethynyl]benzene?
The IUPAC name of 2-fluoro-1-(1-fluorohex-1-enyl)-4-[2-(4-pentylphenyl)ethynyl]benzene (CID 54438632) is 2-fluoro-1-(1-fluorohex-1-enyl)-4-[2-(4-pentylphenyl)ethynyl]benzene.
What is the SMILES notation for 2-fluoro-1-(1-fluorohex-1-enyl)-4-[2-(4-pentylphenyl)ethynyl]benzene?
The canonical SMILES for 2-fluoro-1-(1-fluorohex-1-enyl)-4-[2-(4-pentylphenyl)ethynyl]benzene is CCCCC=C(F)c1ccc(C#Cc2ccc(CCCCC)cc2)cc1F.
What is the InChIKey of 2-fluoro-1-(1-fluorohex-1-enyl)-4-[2-(4-pentylphenyl)ethynyl]benzene?
The InChIKey is WMMYKFQHEVWNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2/c1-3-5-7-9-20-11-13-21(14-12-20)15-16-22-17-18-23(25(27)19-22)24(26)10-8-6-4-2/h10-14,17-19H,3-9H2,1-2H3.
What are the key properties of 2-fluoro-1-(1-fluorohex-1-enyl)-4-[2-(4-pentylphenyl)ethynyl]benzene?
2-fluoro-1-(1-fluorohex-1-enyl)-4-[2-(4-pentylphenyl)ethynyl]benzene has a molecular weight of 366.50 g/mol, XLogP of 7.46, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-(1-fluorohex-1-enyl)-4-[2-(4-pentylphenyl)ethynyl]benzene is sourced from PubChem (CID 54438632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).