1-bromo-2,5-bis(dibromomethyl)-4-hexoxybenzene

C14H17Br5O — CID 86095379

IUPAC1-bromo-2,5-bis(dibromomethyl)-4-hexoxybenzene
SMILESCCCCCCOc1cc(C(Br)Br)c(Br)cc1C(Br)Br
InChIInChI=1S/C14H17Br5O/c1-2-3-4-5-6-20-12-8-9(13(16)17)11(15)7-10(12)14(18)19/h7-8,13-14H,2-6H2,1H3
InChIKeyNFPZOFIKCKHKQB-UHFFFAOYSA-N
MW600.81 g/mol
LogP7.99
Rot. Bonds8

About 1-bromo-2,5-bis(dibromomethyl)-4-hexoxybenzene

1-bromo-2,5-bis(dibromomethyl)-4-hexoxybenzene (PubChem CID 86095379) has the molecular formula C14H17Br5O and a molecular weight of 600.81 g/mol. Its IUPAC name is 1-bromo-2,5-bis(dibromomethyl)-4-hexoxybenzene.

Molecular Properties

Compound Name1-bromo-2,5-bis(dibromomethyl)-4-hexoxybenzene
PubChem CID86095379
Molecular FormulaC14H17Br5O
Molecular Weight600.81 g/mol
Exact Mass595.72
IUPAC Name1-bromo-2,5-bis(dibromomethyl)-4-hexoxybenzene
SMILESCCCCCCOc1cc(C(Br)Br)c(Br)cc1C(Br)Br
InChIInChI=1S/C14H17Br5O/c1-2-3-4-5-6-20-12-8-9(13(16)17)11(15)7-10(12)14(18)19/h7-8,13-14H,2-6H2,1H3
InChIKeyNFPZOFIKCKHKQB-UHFFFAOYSA-N
XLogP7.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.81
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,2-dibromo-4,5-didecoxybenzene
CID 71339465
1,4-dibromo-2,5-dihexoxybenzene;1,3,5-tribromobenzene
CID 161271933
2,6,10-tribromo-3,7,11-trihexoxytriphenylene
CID 88922830
1,2,4,5-tetrakis-decoxybenzene
CID 10556791
2-bromo-3-(dibromomethyl)-1,4-dihexoxybenzene
CID 141472485
2,4-dibromo-1-heptoxybenzene
CID 101293515
2,4-dibromo-1-octoxybenzene
CID 101293529
(1R)-1-(4-bromo-2-heptoxyphenyl)ethanamine
CID 102946514
1-(4-bromo-2-octoxyphenyl)ethanol
CID 102948186
1-bromo-2-(1-bromohexyl)-4,5-diethoxybenzene
CID 63441595
2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene
CID 100981967
2-dodecoxy-3,6,7,10,11-pentahexoxytriphenylene
CID 86225228

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,5-bis(dibromomethyl)-4-hexoxybenzene?
The IUPAC name of 1-bromo-2,5-bis(dibromomethyl)-4-hexoxybenzene (CID 86095379) is 1-bromo-2,5-bis(dibromomethyl)-4-hexoxybenzene.
What is the SMILES notation for 1-bromo-2,5-bis(dibromomethyl)-4-hexoxybenzene?
The canonical SMILES for 1-bromo-2,5-bis(dibromomethyl)-4-hexoxybenzene is CCCCCCOc1cc(C(Br)Br)c(Br)cc1C(Br)Br.
What is the InChIKey of 1-bromo-2,5-bis(dibromomethyl)-4-hexoxybenzene?
The InChIKey is NFPZOFIKCKHKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Br5O/c1-2-3-4-5-6-20-12-8-9(13(16)17)11(15)7-10(12)14(18)19/h7-8,13-14H,2-6H2,1H3.
What are the key properties of 1-bromo-2,5-bis(dibromomethyl)-4-hexoxybenzene?
1-bromo-2,5-bis(dibromomethyl)-4-hexoxybenzene has a molecular weight of 600.81 g/mol, XLogP of 7.99, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,5-bis(dibromomethyl)-4-hexoxybenzene is sourced from PubChem (CID 86095379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).