2-bromo-1,4-dichloro-3-propoxybutane

C7H13BrCl2O — CID 114772037

IUPAC2-bromo-1,4-dichloro-3-propoxybutane
SMILESCCCOC(CCl)C(Br)CCl
InChIInChI=1S/C7H13BrCl2O/c1-2-3-11-7(5-10)6(8)4-9/h6-7H,2-5H2,1H3
InChIKeyIKMJPBDSVCNCIT-UHFFFAOYSA-N
MW263.99 g/mol
LogP3.02
Rot. Bonds6

About 2-bromo-1,4-dichloro-3-propoxybutane

2-bromo-1,4-dichloro-3-propoxybutane (PubChem CID 114772037) has the molecular formula C7H13BrCl2O and a molecular weight of 263.99 g/mol. Its IUPAC name is 2-bromo-1,4-dichloro-3-propoxybutane.

Molecular Properties

Compound Name2-bromo-1,4-dichloro-3-propoxybutane
PubChem CID114772037
Molecular FormulaC7H13BrCl2O
Molecular Weight263.99 g/mol
Exact Mass261.95
IUPAC Name2-bromo-1,4-dichloro-3-propoxybutane
SMILESCCCOC(CCl)C(Br)CCl
InChIInChI=1S/C7H13BrCl2O/c1-2-3-11-7(5-10)6(8)4-9/h6-7H,2-5H2,1H3
InChIKeyIKMJPBDSVCNCIT-UHFFFAOYSA-N
XLogP3.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.99
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromo-1,4-dichlorobutan-2-yl)oxy-4-methylpentane
CID 114773446
2-bromo-1,4-dichloro-3-[2-(2-methylpropoxy)ethoxy]butane
CID 106449019
(3-bromo-1,4-dichlorobutan-2-yl)oxymethylcyclopentane
CID 114774644
(2R,3R,4R,5S)-1,2,3,4,5,6-hexapropoxyhexane
CID 87742557
(2R,3R)-2,3-dipropoxybutane
CID 118445331
1-propoxypropane-1-thiol
CID 57215222
2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-1,4-dichloro-3-iodobutane
CID 114775163
2-(2-butoxyethoxy)-1,4-dichloro-3-iodobutane
CID 114773276
1,1,1-trifluoro-3-propoxy-2,2-bis(trifluoromethyl)butane
CID 163452103
CID 89361910
CID 89361910
1-(3-propoxyundecan-2-yloxy)dodecane
CID 91553470
1-(2-propoxyundecan-3-yloxy)dodecane
CID 91370183

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,4-dichloro-3-propoxybutane?
The IUPAC name of 2-bromo-1,4-dichloro-3-propoxybutane (CID 114772037) is 2-bromo-1,4-dichloro-3-propoxybutane.
What is the SMILES notation for 2-bromo-1,4-dichloro-3-propoxybutane?
The canonical SMILES for 2-bromo-1,4-dichloro-3-propoxybutane is CCCOC(CCl)C(Br)CCl.
What is the InChIKey of 2-bromo-1,4-dichloro-3-propoxybutane?
The InChIKey is IKMJPBDSVCNCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BrCl2O/c1-2-3-11-7(5-10)6(8)4-9/h6-7H,2-5H2,1H3.
What are the key properties of 2-bromo-1,4-dichloro-3-propoxybutane?
2-bromo-1,4-dichloro-3-propoxybutane has a molecular weight of 263.99 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,4-dichloro-3-propoxybutane is sourced from PubChem (CID 114772037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).