1-fluoro-2,3-dioctylbenzene

C22H37F — CID 67729666

IUPAC1-fluoro-2,3-dioctylbenzene
SMILESCCCCCCCCc1cccc(F)c1CCCCCCCC
InChIInChI=1S/C22H37F/c1-3-5-7-9-11-13-16-20-17-15-19-22(23)21(20)18-14-12-10-8-6-4-2/h15,17,19H,3-14,16,18H2,1-2H3
InChIKeyZLXOUSMKPVCRRU-UHFFFAOYSA-N
MW320.54 g/mol
LogP7.63
Rot. Bonds14

About 1-fluoro-2,3-dioctylbenzene

1-fluoro-2,3-dioctylbenzene (PubChem CID 67729666) has the molecular formula C22H37F and a molecular weight of 320.54 g/mol. Its IUPAC name is 1-fluoro-2,3-dioctylbenzene.

Molecular Properties

Compound Name1-fluoro-2,3-dioctylbenzene
PubChem CID67729666
Molecular FormulaC22H37F
Molecular Weight320.54 g/mol
Exact Mass320.29
IUPAC Name1-fluoro-2,3-dioctylbenzene
SMILESCCCCCCCCc1cccc(F)c1CCCCCCCC
InChIInChI=1S/C22H37F/c1-3-5-7-9-11-13-16-20-17-15-19-22(23)21(20)18-14-12-10-8-6-4-2/h15,17,19H,3-14,16,18H2,1-2H3
InChIKeyZLXOUSMKPVCRRU-UHFFFAOYSA-N
XLogP7.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.54
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,2,3-tri(icosyl)benzene
CID 90987509
1-dodecyl-2-octyl-3-tridecylbenzene
CID 175505104
1,2-dibutyl-3-dodecylbenzene
CID 91050964
2-butyl-1,3-di(tetracosyl)benzene
CID 91602515
1-fluoro-2-heptylbenzene
CID 20721019
1-dodecyl-2-pentyl-3-propylbenzene
CID 91255551
2-butyl-1-octyl-3-propylbenzene
CID 141216645
1-ethyl-2,3-dihexadecylbenzene
CID 154356590
1,2-dihexyl-3-methylbenzene
CID 15920121
1,2-dipentylbenzene;1,2,3-tripentylbenzene
CID 161479121
1,3-dioctyl-2-propylbenzene
CID 90707443
2-propyl-1,3-di(tricosyl)benzene
CID 90723374

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2,3-dioctylbenzene?
The IUPAC name of 1-fluoro-2,3-dioctylbenzene (CID 67729666) is 1-fluoro-2,3-dioctylbenzene.
What is the SMILES notation for 1-fluoro-2,3-dioctylbenzene?
The canonical SMILES for 1-fluoro-2,3-dioctylbenzene is CCCCCCCCc1cccc(F)c1CCCCCCCC.
What is the InChIKey of 1-fluoro-2,3-dioctylbenzene?
The InChIKey is ZLXOUSMKPVCRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37F/c1-3-5-7-9-11-13-16-20-17-15-19-22(23)21(20)18-14-12-10-8-6-4-2/h15,17,19H,3-14,16,18H2,1-2H3.
What are the key properties of 1-fluoro-2,3-dioctylbenzene?
1-fluoro-2,3-dioctylbenzene has a molecular weight of 320.54 g/mol, XLogP of 7.63, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2,3-dioctylbenzene is sourced from PubChem (CID 67729666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).