4-bromo-2-fluoro-5-methoxy-2,3-dimethylhexane

C9H18BrFO — CID 138532207

IUPAC4-bromo-2-fluoro-5-methoxy-2,3-dimethylhexane
SMILESCOC(C)C(Br)C(C)C(C)(C)F
InChIInChI=1S/C9H18BrFO/c1-6(9(3,4)11)8(10)7(2)12-5/h6-8H,1-5H3
InChIKeyRQNSERUGLUQLSK-UHFFFAOYSA-N
MW241.14 g/mol
LogP3.17
Rot. Bonds4

About 4-bromo-2-fluoro-5-methoxy-2,3-dimethylhexane

4-bromo-2-fluoro-5-methoxy-2,3-dimethylhexane (PubChem CID 138532207) has the molecular formula C9H18BrFO and a molecular weight of 241.14 g/mol. Its IUPAC name is 4-bromo-2-fluoro-5-methoxy-2,3-dimethylhexane.

Molecular Properties

Compound Name4-bromo-2-fluoro-5-methoxy-2,3-dimethylhexane
PubChem CID138532207
Molecular FormulaC9H18BrFO
Molecular Weight241.14 g/mol
Exact Mass240.05
IUPAC Name4-bromo-2-fluoro-5-methoxy-2,3-dimethylhexane
SMILESCOC(C)C(Br)C(C)C(C)(C)F
InChIInChI=1S/C9H18BrFO/c1-6(9(3,4)11)8(10)7(2)12-5/h6-8H,1-5H3
InChIKeyRQNSERUGLUQLSK-UHFFFAOYSA-N
XLogP3.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.14
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-5-methoxy-2,3-dimethylhexane?
The IUPAC name of 4-bromo-2-fluoro-5-methoxy-2,3-dimethylhexane (CID 138532207) is 4-bromo-2-fluoro-5-methoxy-2,3-dimethylhexane.
What is the SMILES notation for 4-bromo-2-fluoro-5-methoxy-2,3-dimethylhexane?
The canonical SMILES for 4-bromo-2-fluoro-5-methoxy-2,3-dimethylhexane is COC(C)C(Br)C(C)C(C)(C)F.
What is the InChIKey of 4-bromo-2-fluoro-5-methoxy-2,3-dimethylhexane?
The InChIKey is RQNSERUGLUQLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BrFO/c1-6(9(3,4)11)8(10)7(2)12-5/h6-8H,1-5H3.
What are the key properties of 4-bromo-2-fluoro-5-methoxy-2,3-dimethylhexane?
4-bromo-2-fluoro-5-methoxy-2,3-dimethylhexane has a molecular weight of 241.14 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-5-methoxy-2,3-dimethylhexane is sourced from PubChem (CID 138532207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).