1-bromo-4-fluoro-2,5-bis(2-methoxypropan-2-yloxymethyl)benzene

C16H24BrFO4 — CID 59488766

IUPAC1-bromo-4-fluoro-2,5-bis(2-methoxypropan-2-yloxymethyl)benzene
SMILESCOC(C)(C)OCc1cc(Br)c(COC(C)(C)OC)cc1F
InChIInChI=1S/C16H24BrFO4/c1-15(2,19-5)21-9-11-8-14(18)12(7-13(11)17)10-22-16(3,4)20-6/h7-8H,9-10H2,1-6H3
InChIKeyBKYWDBCXMIBIPT-UHFFFAOYSA-N
MW379.27 g/mol
LogP4.39
Rot. Bonds8

About 1-bromo-4-fluoro-2,5-bis(2-methoxypropan-2-yloxymethyl)benzene

1-bromo-4-fluoro-2,5-bis(2-methoxypropan-2-yloxymethyl)benzene (PubChem CID 59488766) has the molecular formula C16H24BrFO4 and a molecular weight of 379.27 g/mol. Its IUPAC name is 1-bromo-4-fluoro-2,5-bis(2-methoxypropan-2-yloxymethyl)benzene.

Molecular Properties

Compound Name1-bromo-4-fluoro-2,5-bis(2-methoxypropan-2-yloxymethyl)benzene
PubChem CID59488766
Molecular FormulaC16H24BrFO4
Molecular Weight379.27 g/mol
Exact Mass378.08
IUPAC Name1-bromo-4-fluoro-2,5-bis(2-methoxypropan-2-yloxymethyl)benzene
SMILESCOC(C)(C)OCc1cc(Br)c(COC(C)(C)OC)cc1F
InChIInChI=1S/C16H24BrFO4/c1-15(2,19-5)21-9-11-8-14(18)12(7-13(11)17)10-22-16(3,4)20-6/h7-8H,9-10H2,1-6H3
InChIKeyBKYWDBCXMIBIPT-UHFFFAOYSA-N
XLogP4.39
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 ≤ 54.39
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

1-Bromo-2-(diethoxymethyl)benzene
CID 3482778
2-Bromo-5-fluorobenzyl alcohol, tert.-butyl ether
CID 91730098
1-Bromo-3-(diethoxymethyl)benzene
CID 2733543
3'-Bromoacetophenone diethyl ketal
CID 73995132
2-Bromo-1-(diethoxymethyl)-4-fluorobenzene
CID 18357605
2-Bromo-4-(dimethoxymethyl)-1-fluorobenzene
CID 22260864
1-Bromo-2-(dimethoxymethyl)-4-fluorobenzene
CID 25189388
1,4-Dibromo-2,5-bis(methoxymethyl)benzene
CID 5006067
2-Bromo-5-fluorobenzyl alcohol, neopentyl ether
CID 91693621
2-Bromo-5-fluorobenzyl alcohol, 2-methylbutyl ether
CID 91730099
2-Bromo-5-fluorobenzyl alcohol, 1-methylpropyl ether
CID 91730102
2-Bromo-5-fluorobenzyl alcohol, n-pentyl ether
CID 91730103

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-fluoro-2,5-bis(2-methoxypropan-2-yloxymethyl)benzene?
The IUPAC name of 1-bromo-4-fluoro-2,5-bis(2-methoxypropan-2-yloxymethyl)benzene (CID 59488766) is 1-bromo-4-fluoro-2,5-bis(2-methoxypropan-2-yloxymethyl)benzene.
What is the SMILES notation for 1-bromo-4-fluoro-2,5-bis(2-methoxypropan-2-yloxymethyl)benzene?
The canonical SMILES for 1-bromo-4-fluoro-2,5-bis(2-methoxypropan-2-yloxymethyl)benzene is COC(C)(C)OCc1cc(Br)c(COC(C)(C)OC)cc1F.
What is the InChIKey of 1-bromo-4-fluoro-2,5-bis(2-methoxypropan-2-yloxymethyl)benzene?
The InChIKey is BKYWDBCXMIBIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrFO4/c1-15(2,19-5)21-9-11-8-14(18)12(7-13(11)17)10-22-16(3,4)20-6/h7-8H,9-10H2,1-6H3.
What are the key properties of 1-bromo-4-fluoro-2,5-bis(2-methoxypropan-2-yloxymethyl)benzene?
1-bromo-4-fluoro-2,5-bis(2-methoxypropan-2-yloxymethyl)benzene has a molecular weight of 379.27 g/mol, XLogP of 4.39, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-fluoro-2,5-bis(2-methoxypropan-2-yloxymethyl)benzene is sourced from PubChem (CID 59488766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).