1-(3,3-diethoxypropyl)-3-fluorobenzene

C13H19FO2 — CID 146004750

IUPAC1-(3,3-diethoxypropyl)-3-fluorobenzene
SMILESCCOC(CCc1cccc(F)c1)OCC
InChIInChI=1S/C13H19FO2/c1-3-15-13(16-4-2)9-8-11-6-5-7-12(14)10-11/h5-7,10,13H,3-4,8-9H2,1-2H3
InChIKeyACHXVALLSXVCLB-UHFFFAOYSA-N
MW226.29 g/mol
LogP3.16
Rot. Bonds7

About 1-(3,3-diethoxypropyl)-3-fluorobenzene

1-(3,3-diethoxypropyl)-3-fluorobenzene (PubChem CID 146004750) has the molecular formula C13H19FO2 and a molecular weight of 226.29 g/mol. Its IUPAC name is 1-(3,3-diethoxypropyl)-3-fluorobenzene.

Molecular Properties

Compound Name1-(3,3-diethoxypropyl)-3-fluorobenzene
PubChem CID146004750
Molecular FormulaC13H19FO2
Molecular Weight226.29 g/mol
Exact Mass226.14
IUPAC Name1-(3,3-diethoxypropyl)-3-fluorobenzene
SMILESCCOC(CCc1cccc(F)c1)OCC
InChIInChI=1S/C13H19FO2/c1-3-15-13(16-4-2)9-8-11-6-5-7-12(14)10-11/h5-7,10,13H,3-4,8-9H2,1-2H3
InChIKeyACHXVALLSXVCLB-UHFFFAOYSA-N
XLogP3.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.29
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3-diethoxy-N-[2-(3-fluorophenyl)ethyl]propan-1-amine
CID 81093421
(2R)-4-(3-fluorophenyl)butan-2-amine
CID 22831507
3-ethoxy-1-(3-fluorophenyl)-N-methylbutan-2-amine
CID 64532588
4-(3,3-diethoxypropyl)-1,2-dimethoxybenzene
CID 16637893
6-(3-fluorophenyl)hexan-3-ol
CID 64515590
3,3-diethoxy-N-[(1S)-1-(3-fluorophenyl)ethyl]propan-1-amine
CID 81365209
3,3-diethoxy-N-[1-(3-fluorophenyl)ethyl]propan-1-amine
CID 81094494
acetylene;1-butyl-3-fluorobenzene
CID 142913636
4-(3-fluorophenyl)-2-methyl-N-propylbutan-1-amine
CID 64666671
1-fluoro-3-[7-(triethoxymethyl)pentadecyl]benzene
CID 172751050
3-ethoxy-1-(3-fluorophenyl)-4,4-dimethylpentan-2-amine
CID 116725273
1-fluoro-3-[12-(3-propan-2-yloxypropoxy)dodecyl]benzene
CID 170689156

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-diethoxypropyl)-3-fluorobenzene?
The IUPAC name of 1-(3,3-diethoxypropyl)-3-fluorobenzene (CID 146004750) is 1-(3,3-diethoxypropyl)-3-fluorobenzene.
What is the SMILES notation for 1-(3,3-diethoxypropyl)-3-fluorobenzene?
The canonical SMILES for 1-(3,3-diethoxypropyl)-3-fluorobenzene is CCOC(CCc1cccc(F)c1)OCC.
What is the InChIKey of 1-(3,3-diethoxypropyl)-3-fluorobenzene?
The InChIKey is ACHXVALLSXVCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FO2/c1-3-15-13(16-4-2)9-8-11-6-5-7-12(14)10-11/h5-7,10,13H,3-4,8-9H2,1-2H3.
What are the key properties of 1-(3,3-diethoxypropyl)-3-fluorobenzene?
1-(3,3-diethoxypropyl)-3-fluorobenzene has a molecular weight of 226.29 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-diethoxypropyl)-3-fluorobenzene is sourced from PubChem (CID 146004750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).