1-butoxy-3-fluoro-2-methylpropane

C8H17FO — CID 22002861

IUPAC1-butoxy-3-fluoro-2-methylpropane
SMILESCCCCOCC(C)CF
InChIInChI=1S/C8H17FO/c1-3-4-5-10-7-8(2)6-9/h8H,3-7H2,1-2H3
InChIKeyNEZYXDZYGSGJRG-UHFFFAOYSA-N
MW148.22 g/mol
LogP2.41
Rot. Bonds6

About 1-butoxy-3-fluoro-2-methylpropane

1-butoxy-3-fluoro-2-methylpropane (PubChem CID 22002861) has the molecular formula C8H17FO and a molecular weight of 148.22 g/mol. Its IUPAC name is 1-butoxy-3-fluoro-2-methylpropane.

Molecular Properties

Compound Name1-butoxy-3-fluoro-2-methylpropane
PubChem CID22002861
Molecular FormulaC8H17FO
Molecular Weight148.22 g/mol
Exact Mass148.13
IUPAC Name1-butoxy-3-fluoro-2-methylpropane
SMILESCCCCOCC(C)CF
InChIInChI=1S/C8H17FO/c1-3-4-5-10-7-8(2)6-9/h8H,3-7H2,1-2H3
InChIKeyNEZYXDZYGSGJRG-UHFFFAOYSA-N
XLogP2.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.22
LogP ≤ 52.41
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 1-butoxy-3-fluoro-2-methylpropane?
The IUPAC name of 1-butoxy-3-fluoro-2-methylpropane (CID 22002861) is 1-butoxy-3-fluoro-2-methylpropane.
What is the SMILES notation for 1-butoxy-3-fluoro-2-methylpropane?
The canonical SMILES for 1-butoxy-3-fluoro-2-methylpropane is CCCCOCC(C)CF.
What is the InChIKey of 1-butoxy-3-fluoro-2-methylpropane?
The InChIKey is NEZYXDZYGSGJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17FO/c1-3-4-5-10-7-8(2)6-9/h8H,3-7H2,1-2H3.
What are the key properties of 1-butoxy-3-fluoro-2-methylpropane?
1-butoxy-3-fluoro-2-methylpropane has a molecular weight of 148.22 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-3-fluoro-2-methylpropane is sourced from PubChem (CID 22002861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).