1,3-difluoro-2-(3-fluorobutoxymethyl)butane

C9H17F3O — CID 18335869

IUPAC1,3-difluoro-2-(3-fluorobutoxymethyl)butane
SMILESCC(F)CCOCC(CF)C(C)F
InChIInChI=1S/C9H17F3O/c1-7(11)3-4-13-6-9(5-10)8(2)12/h7-9H,3-6H2,1-2H3
InChIKeyWDBBLCPWFQQJBU-UHFFFAOYSA-N
MW198.23 g/mol
LogP2.69
Rot. Bonds7

About 1,3-difluoro-2-(3-fluorobutoxymethyl)butane

1,3-difluoro-2-(3-fluorobutoxymethyl)butane (PubChem CID 18335869) has the molecular formula C9H17F3O and a molecular weight of 198.23 g/mol. Its IUPAC name is 1,3-difluoro-2-(3-fluorobutoxymethyl)butane.

Molecular Properties

Compound Name1,3-difluoro-2-(3-fluorobutoxymethyl)butane
PubChem CID18335869
Molecular FormulaC9H17F3O
Molecular Weight198.23 g/mol
Exact Mass198.12
IUPAC Name1,3-difluoro-2-(3-fluorobutoxymethyl)butane
SMILESCC(F)CCOCC(CF)C(C)F
InChIInChI=1S/C9H17F3O/c1-7(11)3-4-13-6-9(5-10)8(2)12/h7-9H,3-6H2,1-2H3
InChIKeyWDBBLCPWFQQJBU-UHFFFAOYSA-N
XLogP2.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
LogP ≤ 52.69
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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Related Compounds

Diisopentyl ether
CID 10989
Bis(2-methylbutyl) ether
CID 4584641
1-Butoxy-3-methylbutane
CID 545578
1-(2,2,3,3-Tetrafluoropropyloxy)-3-methylbutane
CID 129766049
3-Methylbutyl propyl ether
CID 21894256
3-Methylbutyl 2-methylpropyl ether
CID 21894302
1-Butoxy-2-methylbutane
CID 545254
4-Ethoxy-1,2,2-trifluoro-3-methylbutane
CID 15507745
(s)-2-Methylbutyl ether
CID 88654618
2-Fluoro-1-(2-fluoro-2-methylpropoxy)-2-methylpropane
CID 18938561
2-Fluoro-3-(3-fluoro-3-methylbutan-2-yl)oxy-2-methylbutane
CID 18938564
4-Butoxy-1-fluoro-2-methylbutane
CID 20651931

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-2-(3-fluorobutoxymethyl)butane?
The IUPAC name of 1,3-difluoro-2-(3-fluorobutoxymethyl)butane (CID 18335869) is 1,3-difluoro-2-(3-fluorobutoxymethyl)butane.
What is the SMILES notation for 1,3-difluoro-2-(3-fluorobutoxymethyl)butane?
The canonical SMILES for 1,3-difluoro-2-(3-fluorobutoxymethyl)butane is CC(F)CCOCC(CF)C(C)F.
What is the InChIKey of 1,3-difluoro-2-(3-fluorobutoxymethyl)butane?
The InChIKey is WDBBLCPWFQQJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3O/c1-7(11)3-4-13-6-9(5-10)8(2)12/h7-9H,3-6H2,1-2H3.
What are the key properties of 1,3-difluoro-2-(3-fluorobutoxymethyl)butane?
1,3-difluoro-2-(3-fluorobutoxymethyl)butane has a molecular weight of 198.23 g/mol, XLogP of 2.69, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-2-(3-fluorobutoxymethyl)butane is sourced from PubChem (CID 18335869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).