1-(2,3-dibromo-1-butoxy-2-fluoropropoxy)butane

C11H21Br2FO2 — CID 15600788

IUPAC1-(2,3-dibromo-1-butoxy-2-fluoropropoxy)butane
SMILESCCCCOC(OCCCC)C(F)(Br)CBr
InChIInChI=1S/C11H21Br2FO2/c1-3-5-7-15-10(11(13,14)9-12)16-8-6-4-2/h10H,3-9H2,1-2H3
InChIKeyHUYCMLSXIQHSKB-UHFFFAOYSA-N
MW364.09 g/mol
LogP4.40
Rot. Bonds10

About 1-(2,3-dibromo-1-butoxy-2-fluoropropoxy)butane

1-(2,3-dibromo-1-butoxy-2-fluoropropoxy)butane (PubChem CID 15600788) has the molecular formula C11H21Br2FO2 and a molecular weight of 364.09 g/mol. Its IUPAC name is 1-(2,3-dibromo-1-butoxy-2-fluoropropoxy)butane.

Molecular Properties

Compound Name1-(2,3-dibromo-1-butoxy-2-fluoropropoxy)butane
PubChem CID15600788
Molecular FormulaC11H21Br2FO2
Molecular Weight364.09 g/mol
Exact Mass361.99
IUPAC Name1-(2,3-dibromo-1-butoxy-2-fluoropropoxy)butane
SMILESCCCCOC(OCCCC)C(F)(Br)CBr
InChIInChI=1S/C11H21Br2FO2/c1-3-5-7-15-10(11(13,14)9-12)16-8-6-4-2/h10H,3-9H2,1-2H3
InChIKeyHUYCMLSXIQHSKB-UHFFFAOYSA-N
XLogP4.40
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.09
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-butoxy-2,2,2-trifluoroethanol
CID 102316577
1-butoxy-N-methylethanamine;ethane
CID 144998639
1-(1,2,2,2-tetrafluoroethoxy)hexane
CID 152744649
4-butoxy-1,1,1-trifluoro-4-methoxybutane
CID 71345040
1-butoxy-2,2-difluoro-3-iodopropan-1-ol
CID 167313446
2-bromo-2-butoxy-1,1,2-trifluoroethanol
CID 173107066
1,1,4,4-tetrabutoxybutane
CID 139887225
1-propan-2-yloxybutane;zirconium
CID 174617524
methane;1-propan-2-yloxybutane
CID 158518476
ethane;1-(2,2,2-trifluoroethoxy)butane
CID 170752039
2-butoxyhexane;ethane
CID 144590910
magnesium;1-(1-butoxyethoxy)butane;silanide;hydrochloride
CID 174595954

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dibromo-1-butoxy-2-fluoropropoxy)butane?
The IUPAC name of 1-(2,3-dibromo-1-butoxy-2-fluoropropoxy)butane (CID 15600788) is 1-(2,3-dibromo-1-butoxy-2-fluoropropoxy)butane.
What is the SMILES notation for 1-(2,3-dibromo-1-butoxy-2-fluoropropoxy)butane?
The canonical SMILES for 1-(2,3-dibromo-1-butoxy-2-fluoropropoxy)butane is CCCCOC(OCCCC)C(F)(Br)CBr.
What is the InChIKey of 1-(2,3-dibromo-1-butoxy-2-fluoropropoxy)butane?
The InChIKey is HUYCMLSXIQHSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21Br2FO2/c1-3-5-7-15-10(11(13,14)9-12)16-8-6-4-2/h10H,3-9H2,1-2H3.
What are the key properties of 1-(2,3-dibromo-1-butoxy-2-fluoropropoxy)butane?
1-(2,3-dibromo-1-butoxy-2-fluoropropoxy)butane has a molecular weight of 364.09 g/mol, XLogP of 4.40, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dibromo-1-butoxy-2-fluoropropoxy)butane is sourced from PubChem (CID 15600788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).