1-bromo-2,5-bis(1-ethoxy-1-methoxyethyl)-4-fluorobenzene

C16H24BrFO4 — CID 68510290

IUPAC1-bromo-2,5-bis(1-ethoxy-1-methoxyethyl)-4-fluorobenzene
SMILESCCOC(C)(OC)c1cc(Br)c(C(C)(OC)OCC)cc1F
InChIInChI=1S/C16H24BrFO4/c1-7-21-15(3,19-5)11-10-14(18)12(9-13(11)17)16(4,20-6)22-8-2/h9-10H,7-8H2,1-6H3
InChIKeyRYEJDOIPUNUUNW-UHFFFAOYSA-N
MW379.27 g/mol
LogP4.30
Rot. Bonds8

About 1-bromo-2,5-bis(1-ethoxy-1-methoxyethyl)-4-fluorobenzene

1-bromo-2,5-bis(1-ethoxy-1-methoxyethyl)-4-fluorobenzene (PubChem CID 68510290) has the molecular formula C16H24BrFO4 and a molecular weight of 379.27 g/mol. Its IUPAC name is 1-bromo-2,5-bis(1-ethoxy-1-methoxyethyl)-4-fluorobenzene.

Molecular Properties

Compound Name1-bromo-2,5-bis(1-ethoxy-1-methoxyethyl)-4-fluorobenzene
PubChem CID68510290
Molecular FormulaC16H24BrFO4
Molecular Weight379.27 g/mol
Exact Mass378.08
IUPAC Name1-bromo-2,5-bis(1-ethoxy-1-methoxyethyl)-4-fluorobenzene
SMILESCCOC(C)(OC)c1cc(Br)c(C(C)(OC)OCC)cc1F
InChIInChI=1S/C16H24BrFO4/c1-7-21-15(3,19-5)11-10-14(18)12(9-13(11)17)16(4,20-6)22-8-2/h9-10H,7-8H2,1-6H3
InChIKeyRYEJDOIPUNUUNW-UHFFFAOYSA-N
XLogP4.30
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.27
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3'-Bromoacetophenone diethyl ketal
CID 73995132
2-Bromo-1-(diethoxymethyl)-4-fluorobenzene
CID 18357605
2-Bromo-1,4-bis(((2-methoxypropan-2-yl)oxy)methyl)benzene
CID 68587407
2-(3-Bromo-4-fluorophenyl)-2-methyl-1,3-dioxolane
CID 11129071
2-Bromo-5-fluoro-[1-(methoxymethoxy)methyl]benzene
CID 11845573
2-Bromo-4-(diethoxymethyl)-1-fluorobenzene
CID 13116585
1-Bromo-2-(diethoxymethyl)-3,4,5-trifluorobenzene
CID 17987054
1-Bromo-2-(diethoxymethyl)-3,4-difluorobenzene
CID 17987056
1-Bromo-2-(diethoxymethyl)-3-fluorobenzene
CID 17987065
1-Bromo-2-(diethoxymethyl)-4-fluorobenzene
CID 18357615
4-Bromo-2-fluoro-1-[1-(methoxymethoxy)pentyl]benzene
CID 19010737
2-(2-Bromo-5-fluorophenyl)-2-methyl-1,3-dioxolane
CID 22735928

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,5-bis(1-ethoxy-1-methoxyethyl)-4-fluorobenzene?
The IUPAC name of 1-bromo-2,5-bis(1-ethoxy-1-methoxyethyl)-4-fluorobenzene (CID 68510290) is 1-bromo-2,5-bis(1-ethoxy-1-methoxyethyl)-4-fluorobenzene.
What is the SMILES notation for 1-bromo-2,5-bis(1-ethoxy-1-methoxyethyl)-4-fluorobenzene?
The canonical SMILES for 1-bromo-2,5-bis(1-ethoxy-1-methoxyethyl)-4-fluorobenzene is CCOC(C)(OC)c1cc(Br)c(C(C)(OC)OCC)cc1F.
What is the InChIKey of 1-bromo-2,5-bis(1-ethoxy-1-methoxyethyl)-4-fluorobenzene?
The InChIKey is RYEJDOIPUNUUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrFO4/c1-7-21-15(3,19-5)11-10-14(18)12(9-13(11)17)16(4,20-6)22-8-2/h9-10H,7-8H2,1-6H3.
What are the key properties of 1-bromo-2,5-bis(1-ethoxy-1-methoxyethyl)-4-fluorobenzene?
1-bromo-2,5-bis(1-ethoxy-1-methoxyethyl)-4-fluorobenzene has a molecular weight of 379.27 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,5-bis(1-ethoxy-1-methoxyethyl)-4-fluorobenzene is sourced from PubChem (CID 68510290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).