4-butoxy-1-fluoro-2-methylbutane

C9H19FO — CID 20651931

IUPAC4-butoxy-1-fluoro-2-methylbutane
SMILESCCCCOCCC(C)CF
InChIInChI=1S/C9H19FO/c1-3-4-6-11-7-5-9(2)8-10/h9H,3-8H2,1-2H3
InChIKeyYLRSVHBQBORWLQ-UHFFFAOYSA-N
MW162.25 g/mol
LogP2.80
Rot. Bonds7

About 4-butoxy-1-fluoro-2-methylbutane

4-butoxy-1-fluoro-2-methylbutane (PubChem CID 20651931) has the molecular formula C9H19FO and a molecular weight of 162.25 g/mol. Its IUPAC name is 4-butoxy-1-fluoro-2-methylbutane.

Molecular Properties

Compound Name4-butoxy-1-fluoro-2-methylbutane
PubChem CID20651931
Molecular FormulaC9H19FO
Molecular Weight162.25 g/mol
Exact Mass162.14
IUPAC Name4-butoxy-1-fluoro-2-methylbutane
SMILESCCCCOCCC(C)CF
InChIInChI=1S/C9H19FO/c1-3-4-6-11-7-5-9(2)8-10/h9H,3-8H2,1-2H3
InChIKeyYLRSVHBQBORWLQ-UHFFFAOYSA-N
XLogP2.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.25
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butoxy-1-fluoro-2-methylbutane?
The IUPAC name of 4-butoxy-1-fluoro-2-methylbutane (CID 20651931) is 4-butoxy-1-fluoro-2-methylbutane.
What is the SMILES notation for 4-butoxy-1-fluoro-2-methylbutane?
The canonical SMILES for 4-butoxy-1-fluoro-2-methylbutane is CCCCOCCC(C)CF.
What is the InChIKey of 4-butoxy-1-fluoro-2-methylbutane?
The InChIKey is YLRSVHBQBORWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19FO/c1-3-4-6-11-7-5-9(2)8-10/h9H,3-8H2,1-2H3.
What are the key properties of 4-butoxy-1-fluoro-2-methylbutane?
4-butoxy-1-fluoro-2-methylbutane has a molecular weight of 162.25 g/mol, XLogP of 2.80, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-1-fluoro-2-methylbutane is sourced from PubChem (CID 20651931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).