2,3-difluoro-1-pentyl-4-[4-(4-prop-1-ynylphenyl)phenyl]benzene

C26H24F2 — CID 19013841

IUPAC2,3-difluoro-1-pentyl-4-[4-(4-prop-1-ynylphenyl)phenyl]benzene
SMILESCC#Cc1ccc(-c2ccc(-c3ccc(CCCCC)c(F)c3F)cc2)cc1
InChIInChI=1S/C26H24F2/c1-3-5-6-8-23-17-18-24(26(28)25(23)27)22-15-13-21(14-16-22)20-11-9-19(7-4-2)10-12-20/h9-18H,3,5-6,8H2,1-2H3
InChIKeyAPIBDUIDNFFJFI-UHFFFAOYSA-N
MW374.47 g/mol
LogP7.40
Rot. Bonds6

About 2,3-difluoro-1-pentyl-4-[4-(4-prop-1-ynylphenyl)phenyl]benzene

2,3-difluoro-1-pentyl-4-[4-(4-prop-1-ynylphenyl)phenyl]benzene (PubChem CID 19013841) has the molecular formula C26H24F2 and a molecular weight of 374.47 g/mol. Its IUPAC name is 2,3-difluoro-1-pentyl-4-[4-(4-prop-1-ynylphenyl)phenyl]benzene.

Molecular Properties

Compound Name2,3-difluoro-1-pentyl-4-[4-(4-prop-1-ynylphenyl)phenyl]benzene
PubChem CID19013841
Molecular FormulaC26H24F2
Molecular Weight374.47 g/mol
Exact Mass374.18
IUPAC Name2,3-difluoro-1-pentyl-4-[4-(4-prop-1-ynylphenyl)phenyl]benzene
SMILESCC#Cc1ccc(-c2ccc(-c3ccc(CCCCC)c(F)c3F)cc2)cc1
InChIInChI=1S/C26H24F2/c1-3-5-6-8-23-17-18-24(26(28)25(23)27)22-15-13-21(14-16-22)20-11-9-19(7-4-2)10-12-20/h9-18H,3,5-6,8H2,1-2H3
InChIKeyAPIBDUIDNFFJFI-UHFFFAOYSA-N
XLogP7.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.47
LogP ≤ 57.40
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

2,3-difluoro-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene
CID 22960039
1-[4-(2,3-difluoro-4-methylphenyl)phenyl]-2,3-difluoro-4-pentylbenzene
CID 146536354
1-[4-(4-ethoxyphenyl)phenyl]-2,3-difluoro-4-octylbenzene
CID 54190896
2,3-difluoro-1,4-bis(4-pentylphenyl)benzene;2,3-difluoro-1-methyl-4-[4-(4-pentylphenyl)phenyl]benzene;2,3-difluoro-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene
CID 91519277
2,3-difluoro-1-(4-octoxyphenyl)-4-pentylbenzene
CID 20665389
CID 20739222
CID 20739222
1-ethyl-2,3-difluoro-4-(4-pentylphenyl)benzene
CID 118911713
2,3-difluoro-1-(4-pentylphenyl)-4-[2-(4-propylphenyl)ethynyl]benzene
CID 67864568
1-[4-[2-(4-ethyl-3-fluorophenyl)ethynyl]phenyl]-2,3-difluoro-4-propylbenzene
CID 58141688
2,3-difluoro-1-[2-(4-pentylphenyl)ethynyl]-4-(4-propylphenyl)benzene
CID 67865358
1-[4-[4-[4-(4-ethylcyclohexyl)butoxy]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene
CID 121459298
2,3-difluoro-1-(4-hept-1-ynylphenyl)-4-(4-propylphenyl)benzene
CID 19013835

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-pentyl-4-[4-(4-prop-1-ynylphenyl)phenyl]benzene?
The IUPAC name of 2,3-difluoro-1-pentyl-4-[4-(4-prop-1-ynylphenyl)phenyl]benzene (CID 19013841) is 2,3-difluoro-1-pentyl-4-[4-(4-prop-1-ynylphenyl)phenyl]benzene.
What is the SMILES notation for 2,3-difluoro-1-pentyl-4-[4-(4-prop-1-ynylphenyl)phenyl]benzene?
The canonical SMILES for 2,3-difluoro-1-pentyl-4-[4-(4-prop-1-ynylphenyl)phenyl]benzene is CC#Cc1ccc(-c2ccc(-c3ccc(CCCCC)c(F)c3F)cc2)cc1.
What is the InChIKey of 2,3-difluoro-1-pentyl-4-[4-(4-prop-1-ynylphenyl)phenyl]benzene?
The InChIKey is APIBDUIDNFFJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2/c1-3-5-6-8-23-17-18-24(26(28)25(23)27)22-15-13-21(14-16-22)20-11-9-19(7-4-2)10-12-20/h9-18H,3,5-6,8H2,1-2H3.
What are the key properties of 2,3-difluoro-1-pentyl-4-[4-(4-prop-1-ynylphenyl)phenyl]benzene?
2,3-difluoro-1-pentyl-4-[4-(4-prop-1-ynylphenyl)phenyl]benzene has a molecular weight of 374.47 g/mol, XLogP of 7.40, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-pentyl-4-[4-(4-prop-1-ynylphenyl)phenyl]benzene is sourced from PubChem (CID 19013841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).