1-bromo-4-(1-bromo-4-propoxybutan-2-yl)benzene

C13H18Br2O — CID 106459673

IUPAC1-bromo-4-(1-bromo-4-propoxybutan-2-yl)benzene
SMILESCCCOCCC(CBr)c1ccc(Br)cc1
InChIInChI=1S/C13H18Br2O/c1-2-8-16-9-7-12(10-14)11-3-5-13(15)6-4-11/h3-6,12H,2,7-10H2,1H3
InChIKeyISCRZQVIOOQSSJ-UHFFFAOYSA-N
MW350.09 g/mol
LogP4.74
Rot. Bonds7

About 1-bromo-4-(1-bromo-4-propoxybutan-2-yl)benzene

1-bromo-4-(1-bromo-4-propoxybutan-2-yl)benzene (PubChem CID 106459673) has the molecular formula C13H18Br2O and a molecular weight of 350.09 g/mol. Its IUPAC name is 1-bromo-4-(1-bromo-4-propoxybutan-2-yl)benzene.

Molecular Properties

Compound Name1-bromo-4-(1-bromo-4-propoxybutan-2-yl)benzene
PubChem CID106459673
Molecular FormulaC13H18Br2O
Molecular Weight350.09 g/mol
Exact Mass347.97
IUPAC Name1-bromo-4-(1-bromo-4-propoxybutan-2-yl)benzene
SMILESCCCOCCC(CBr)c1ccc(Br)cc1
InChIInChI=1S/C13H18Br2O/c1-2-8-16-9-7-12(10-14)11-3-5-13(15)6-4-11/h3-6,12H,2,7-10H2,1H3
InChIKeyISCRZQVIOOQSSJ-UHFFFAOYSA-N
XLogP4.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.09
LogP ≤ 54.74
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-Bromo-4-(2-methoxyethyl)benzene
CID 21995717
3-(4-Bromophenyl)-3-methyloxetane
CID 59206220
2-(4-Bromophenyl)propan-1-ol
CID 569062
4-(4-Bromophenyl)oxane
CID 19817777
3-(3-Bromophenyl)oxetane
CID 53484319
3-(4-Bromophenyl)-3-fluorooxetane
CID 59525623
3-(4-Bromophenyl)tetrahydrofuran
CID 66521185
4-(3-Bromophenyl)oxane
CID 66521361
3-(2-Bromophenyl)oxetane
CID 130113876
3-(3-Tetrahydropyranyl)bromobenzene
CID 66521400
3-(4-Bromophenyl)-2-ethylcyclobutan-1-ol
CID 81416199
1-Bromo-4-(1-bromo-3-methoxypropan-2-yl)benzene
CID 103985209

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(1-bromo-4-propoxybutan-2-yl)benzene?
The IUPAC name of 1-bromo-4-(1-bromo-4-propoxybutan-2-yl)benzene (CID 106459673) is 1-bromo-4-(1-bromo-4-propoxybutan-2-yl)benzene.
What is the SMILES notation for 1-bromo-4-(1-bromo-4-propoxybutan-2-yl)benzene?
The canonical SMILES for 1-bromo-4-(1-bromo-4-propoxybutan-2-yl)benzene is CCCOCCC(CBr)c1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-(1-bromo-4-propoxybutan-2-yl)benzene?
The InChIKey is ISCRZQVIOOQSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Br2O/c1-2-8-16-9-7-12(10-14)11-3-5-13(15)6-4-11/h3-6,12H,2,7-10H2,1H3.
What are the key properties of 1-bromo-4-(1-bromo-4-propoxybutan-2-yl)benzene?
1-bromo-4-(1-bromo-4-propoxybutan-2-yl)benzene has a molecular weight of 350.09 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(1-bromo-4-propoxybutan-2-yl)benzene is sourced from PubChem (CID 106459673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).