1,3-dibromo-4-ethoxy-1,1-difluorobutane

C6H10Br2F2O — CID 119098562

IUPAC1,3-dibromo-4-ethoxy-1,1-difluorobutane
SMILESCCOCC(Br)CC(F)(F)Br
InChIInChI=1S/C6H10Br2F2O/c1-2-11-4-5(7)3-6(8,9)10/h5H,2-4H2,1H3
InChIKeyAJQRYWLCQLTMOK-UHFFFAOYSA-N
MW295.95 g/mol
LogP3.16
Rot. Bonds5

About 1,3-dibromo-4-ethoxy-1,1-difluorobutane

1,3-dibromo-4-ethoxy-1,1-difluorobutane (PubChem CID 119098562) has the molecular formula C6H10Br2F2O and a molecular weight of 295.95 g/mol. Its IUPAC name is 1,3-dibromo-4-ethoxy-1,1-difluorobutane.

Molecular Properties

Compound Name1,3-dibromo-4-ethoxy-1,1-difluorobutane
PubChem CID119098562
Molecular FormulaC6H10Br2F2O
Molecular Weight295.95 g/mol
Exact Mass293.91
IUPAC Name1,3-dibromo-4-ethoxy-1,1-difluorobutane
SMILESCCOCC(Br)CC(F)(F)Br
InChIInChI=1S/C6H10Br2F2O/c1-2-11-4-5(7)3-6(8,9)10/h5H,2-4H2,1H3
InChIKeyAJQRYWLCQLTMOK-UHFFFAOYSA-N
XLogP3.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.95
LogP ≤ 53.16
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-dibromo-4-chloro-1,1-difluorobutane
CID 11822246
4-ethoxy-1,2,2-trifluoro-3-methylbutane
CID 15507745
3-ethoxy-1,1,1-trifluoropropan-2-amine
CID 64981755
(2S)-1-ethoxy-3,3-difluorobutan-2-amine
CID 170383951
(2,4-dibromo-4,4-difluorobutyl) benzoate
CID 54143178
3-ethoxy-1,1,1-trifluoro-2-propoxypropane
CID 88691879
2-(ethoxymethyl)-3,3,3-trifluoropropanoic acid
CID 23113136
2,2,3-tribromo-3-ethoxy-1,1,1-trifluoropropane
CID 10595847
1-[4-bromo-2-(trifluoromethyl)phenyl]-2-ethoxyethanamine
CID 79574373
ethyl 2-bromo-4,4,5,5,6,6,7,7,7-nonafluoroheptanoate
CID 155658105
2-(1,3-diethoxypropan-2-yloxy)-1,3-diethoxypropane
CID 87533992
3-(1-ethoxypropan-2-yloxy)-2,2-difluoropropan-1-amine
CID 165466401

Frequently Asked Questions

What is the IUPAC name of 1,3-dibromo-4-ethoxy-1,1-difluorobutane?
The IUPAC name of 1,3-dibromo-4-ethoxy-1,1-difluorobutane (CID 119098562) is 1,3-dibromo-4-ethoxy-1,1-difluorobutane.
What is the SMILES notation for 1,3-dibromo-4-ethoxy-1,1-difluorobutane?
The canonical SMILES for 1,3-dibromo-4-ethoxy-1,1-difluorobutane is CCOCC(Br)CC(F)(F)Br.
What is the InChIKey of 1,3-dibromo-4-ethoxy-1,1-difluorobutane?
The InChIKey is AJQRYWLCQLTMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10Br2F2O/c1-2-11-4-5(7)3-6(8,9)10/h5H,2-4H2,1H3.
What are the key properties of 1,3-dibromo-4-ethoxy-1,1-difluorobutane?
1,3-dibromo-4-ethoxy-1,1-difluorobutane has a molecular weight of 295.95 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-4-ethoxy-1,1-difluorobutane is sourced from PubChem (CID 119098562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).