2-fluoro-3-methoxy-4-methyl-1-(2-methylbutoxy)hexane

C13H27FO2 — CID 59716083

IUPAC2-fluoro-3-methoxy-4-methyl-1-(2-methylbutoxy)hexane
SMILESCCC(C)COCC(F)C(OC)C(C)CC
InChIInChI=1S/C13H27FO2/c1-6-10(3)8-16-9-12(14)13(15-5)11(4)7-2/h10-13H,6-9H2,1-5H3
InChIKeySGJMRZJTPZFVOH-UHFFFAOYSA-N
MW234.35 g/mol
LogP3.45
Rot. Bonds9

About 2-fluoro-3-methoxy-4-methyl-1-(2-methylbutoxy)hexane

2-fluoro-3-methoxy-4-methyl-1-(2-methylbutoxy)hexane (PubChem CID 59716083) has the molecular formula C13H27FO2 and a molecular weight of 234.35 g/mol. Its IUPAC name is 2-fluoro-3-methoxy-4-methyl-1-(2-methylbutoxy)hexane.

Molecular Properties

Compound Name2-fluoro-3-methoxy-4-methyl-1-(2-methylbutoxy)hexane
PubChem CID59716083
Molecular FormulaC13H27FO2
Molecular Weight234.35 g/mol
Exact Mass234.20
IUPAC Name2-fluoro-3-methoxy-4-methyl-1-(2-methylbutoxy)hexane
SMILESCCC(C)COCC(F)C(OC)C(C)CC
InChIInChI=1S/C13H27FO2/c1-6-10(3)8-16-9-12(14)13(15-5)11(4)7-2/h10-13H,6-9H2,1-5H3
InChIKeySGJMRZJTPZFVOH-UHFFFAOYSA-N
XLogP3.45
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.35
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-methoxy-4-methyl-1-(2-methylbutoxy)hexane?
The IUPAC name of 2-fluoro-3-methoxy-4-methyl-1-(2-methylbutoxy)hexane (CID 59716083) is 2-fluoro-3-methoxy-4-methyl-1-(2-methylbutoxy)hexane.
What is the SMILES notation for 2-fluoro-3-methoxy-4-methyl-1-(2-methylbutoxy)hexane?
The canonical SMILES for 2-fluoro-3-methoxy-4-methyl-1-(2-methylbutoxy)hexane is CCC(C)COCC(F)C(OC)C(C)CC.
What is the InChIKey of 2-fluoro-3-methoxy-4-methyl-1-(2-methylbutoxy)hexane?
The InChIKey is SGJMRZJTPZFVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27FO2/c1-6-10(3)8-16-9-12(14)13(15-5)11(4)7-2/h10-13H,6-9H2,1-5H3.
What are the key properties of 2-fluoro-3-methoxy-4-methyl-1-(2-methylbutoxy)hexane?
2-fluoro-3-methoxy-4-methyl-1-(2-methylbutoxy)hexane has a molecular weight of 234.35 g/mol, XLogP of 3.45, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-methoxy-4-methyl-1-(2-methylbutoxy)hexane is sourced from PubChem (CID 59716083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).