2-fluoro-1-[2-(2-fluoro-3-octoxyphenyl)ethyl]-3-octoxybenzene

C30H44F2O2 — CID 139679650

IUPAC2-fluoro-1-[2-(2-fluoro-3-octoxyphenyl)ethyl]-3-octoxybenzene
SMILESCCCCCCCCOc1cccc(CCc2cccc(OCCCCCCCC)c2F)c1F
InChIInChI=1S/C30H44F2O2/c1-3-5-7-9-11-13-23-33-27-19-15-17-25(29(27)31)21-22-26-18-16-20-28(30(26)32)34-24-14-12-10-8-6-4-2/h15-20H,3-14,21-24H2,1-2H3
InChIKeyJFAFYPSGOISUHS-UHFFFAOYSA-N
MW474.68 g/mol
LogP9.23
Rot. Bonds19

About 2-fluoro-1-[2-(2-fluoro-3-octoxyphenyl)ethyl]-3-octoxybenzene

2-fluoro-1-[2-(2-fluoro-3-octoxyphenyl)ethyl]-3-octoxybenzene (PubChem CID 139679650) has the molecular formula C30H44F2O2 and a molecular weight of 474.68 g/mol. Its IUPAC name is 2-fluoro-1-[2-(2-fluoro-3-octoxyphenyl)ethyl]-3-octoxybenzene.

Molecular Properties

Compound Name2-fluoro-1-[2-(2-fluoro-3-octoxyphenyl)ethyl]-3-octoxybenzene
PubChem CID139679650
Molecular FormulaC30H44F2O2
Molecular Weight474.68 g/mol
Exact Mass474.33
IUPAC Name2-fluoro-1-[2-(2-fluoro-3-octoxyphenyl)ethyl]-3-octoxybenzene
SMILESCCCCCCCCOc1cccc(CCc2cccc(OCCCCCCCC)c2F)c1F
InChIInChI=1S/C30H44F2O2/c1-3-5-7-9-11-13-23-33-27-19-15-17-25(29(27)31)21-22-26-18-16-20-28(30(26)32)34-24-14-12-10-8-6-4-2/h15-20H,3-14,21-24H2,1-2H3
InChIKeyJFAFYPSGOISUHS-UHFFFAOYSA-N
XLogP9.23
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.68
LogP ≤ 59.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(bromomethyl)-2-fluoro-3-octoxybenzene
CID 19033781
2-fluoro-1-hexoxy-3-methylbenzene
CID 107662011
1-dodecoxy-2,3-difluorobenzene
CID 15854521
2,3-difluoro-1,4-dihexoxybenzene
CID 125465685
2-fluoro-1-[2-(2-fluoro-3-octoxyphenyl)ethenyl]-3-octoxybenzene
CID 54508553
1-heptyl-2-octadecoxybenzene
CID 139667653
1-octadecoxy-2-tridecylbenzene
CID 139667656
1-butyl-2-nonoxybenzene
CID 118255282
1,3-di(pentadecoxy)-2-propylbenzene
CID 91341779
1-ethyl-2-heptoxybenzene
CID 22723794
2-decoxy-1,8-difluoro-7-octylphenanthrene
CID 150546120
1,2,3-trihexadecoxybenzene
CID 15518170

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[2-(2-fluoro-3-octoxyphenyl)ethyl]-3-octoxybenzene?
The IUPAC name of 2-fluoro-1-[2-(2-fluoro-3-octoxyphenyl)ethyl]-3-octoxybenzene (CID 139679650) is 2-fluoro-1-[2-(2-fluoro-3-octoxyphenyl)ethyl]-3-octoxybenzene.
What is the SMILES notation for 2-fluoro-1-[2-(2-fluoro-3-octoxyphenyl)ethyl]-3-octoxybenzene?
The canonical SMILES for 2-fluoro-1-[2-(2-fluoro-3-octoxyphenyl)ethyl]-3-octoxybenzene is CCCCCCCCOc1cccc(CCc2cccc(OCCCCCCCC)c2F)c1F.
What is the InChIKey of 2-fluoro-1-[2-(2-fluoro-3-octoxyphenyl)ethyl]-3-octoxybenzene?
The InChIKey is JFAFYPSGOISUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44F2O2/c1-3-5-7-9-11-13-23-33-27-19-15-17-25(29(27)31)21-22-26-18-16-20-28(30(26)32)34-24-14-12-10-8-6-4-2/h15-20H,3-14,21-24H2,1-2H3.
What are the key properties of 2-fluoro-1-[2-(2-fluoro-3-octoxyphenyl)ethyl]-3-octoxybenzene?
2-fluoro-1-[2-(2-fluoro-3-octoxyphenyl)ethyl]-3-octoxybenzene has a molecular weight of 474.68 g/mol, XLogP of 9.23, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[2-(2-fluoro-3-octoxyphenyl)ethyl]-3-octoxybenzene is sourced from PubChem (CID 139679650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).