1-[2-(1,1-dimethoxydecoxy)ethyl]-3-fluorobenzene

C20H33FO3 — CID 150948230

IUPAC1-[2-(1,1-dimethoxydecoxy)ethyl]-3-fluorobenzene
SMILESCCCCCCCCCC(OC)(OC)OCCc1cccc(F)c1
InChIInChI=1S/C20H33FO3/c1-4-5-6-7-8-9-10-15-20(22-2,23-3)24-16-14-18-12-11-13-19(21)17-18/h11-13,17H,4-10,14-16H2,1-3H3
InChIKeyLJNIBAISWQDABZ-UHFFFAOYSA-N
MW340.48 g/mol
LogP5.47
Rot. Bonds14

About 1-[2-(1,1-dimethoxydecoxy)ethyl]-3-fluorobenzene

1-[2-(1,1-dimethoxydecoxy)ethyl]-3-fluorobenzene (PubChem CID 150948230) has the molecular formula C20H33FO3 and a molecular weight of 340.48 g/mol. Its IUPAC name is 1-[2-(1,1-dimethoxydecoxy)ethyl]-3-fluorobenzene.

Molecular Properties

Compound Name1-[2-(1,1-dimethoxydecoxy)ethyl]-3-fluorobenzene
PubChem CID150948230
Molecular FormulaC20H33FO3
Molecular Weight340.48 g/mol
Exact Mass340.24
IUPAC Name1-[2-(1,1-dimethoxydecoxy)ethyl]-3-fluorobenzene
SMILESCCCCCCCCCC(OC)(OC)OCCc1cccc(F)c1
InChIInChI=1S/C20H33FO3/c1-4-5-6-7-8-9-10-15-20(22-2,23-3)24-16-14-18-12-11-13-19(21)17-18/h11-13,17H,4-10,14-16H2,1-3H3
InChIKeyLJNIBAISWQDABZ-UHFFFAOYSA-N
XLogP5.47
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.48
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-fluoro-3-[3-(tripropoxymethyl)undecyl]benzene
CID 172707034
1-fluoro-3-[3-(2-methoxypropan-2-yl)undecyl]benzene
CID 150178720
CID 90174712
CID 90174712
1-fluoro-3-[7-(triethoxymethyl)pentadecyl]benzene
CID 172751050
acetylene;1-butyl-3-fluorobenzene
CID 142913636
2-(3-fluorophenyl)ethanamine;undecan-1-amine
CID 158185766
1-[3-[dimethoxy(propan-2-yloxy)methyl]undecyl]-3-fluorobenzene
CID 152707471
anthracene;1,1,1-trimethoxyhexadecane
CID 161067972
but-1-yne;1-fluoro-3-pentylbenzene
CID 174779976
CID 90170902
CID 90170902
1-(2-ethoxyundecan-2-yl)-3-fluorobenzene
CID 158038244
1,3-dipentylbenzene;fluorobenzene
CID 174957175

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,1-dimethoxydecoxy)ethyl]-3-fluorobenzene?
The IUPAC name of 1-[2-(1,1-dimethoxydecoxy)ethyl]-3-fluorobenzene (CID 150948230) is 1-[2-(1,1-dimethoxydecoxy)ethyl]-3-fluorobenzene.
What is the SMILES notation for 1-[2-(1,1-dimethoxydecoxy)ethyl]-3-fluorobenzene?
The canonical SMILES for 1-[2-(1,1-dimethoxydecoxy)ethyl]-3-fluorobenzene is CCCCCCCCCC(OC)(OC)OCCc1cccc(F)c1.
What is the InChIKey of 1-[2-(1,1-dimethoxydecoxy)ethyl]-3-fluorobenzene?
The InChIKey is LJNIBAISWQDABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33FO3/c1-4-5-6-7-8-9-10-15-20(22-2,23-3)24-16-14-18-12-11-13-19(21)17-18/h11-13,17H,4-10,14-16H2,1-3H3.
What are the key properties of 1-[2-(1,1-dimethoxydecoxy)ethyl]-3-fluorobenzene?
1-[2-(1,1-dimethoxydecoxy)ethyl]-3-fluorobenzene has a molecular weight of 340.48 g/mol, XLogP of 5.47, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,1-dimethoxydecoxy)ethyl]-3-fluorobenzene is sourced from PubChem (CID 150948230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).