3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethoxy]butane

C9H17F3O2 — CID 171600515

IUPAC3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethoxy]butane
SMILESCC(C)CCOCCOCC(F)(F)F
InChIInChI=1S/C9H17F3O2/c1-8(2)3-4-13-5-6-14-7-9(10,11)12/h8H,3-7H2,1-2H3
InChIKeyLKMLQLOZSLDUSU-UHFFFAOYSA-N
MW214.23 g/mol
LogP2.63
Rot. Bonds7

About 3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethoxy]butane

3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethoxy]butane (PubChem CID 171600515) has the molecular formula C9H17F3O2 and a molecular weight of 214.23 g/mol. Its IUPAC name is 3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethoxy]butane.

Molecular Properties

Compound Name3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethoxy]butane
PubChem CID171600515
Molecular FormulaC9H17F3O2
Molecular Weight214.23 g/mol
Exact Mass214.12
IUPAC Name3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethoxy]butane
SMILESCC(C)CCOCCOCC(F)(F)F
InChIInChI=1S/C9H17F3O2/c1-8(2)3-4-13-5-6-14-7-9(10,11)12/h8H,3-7H2,1-2H3
InChIKeyLKMLQLOZSLDUSU-UHFFFAOYSA-N
XLogP2.63
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.23
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;3-methyl-1-(2,2,2-trifluoroethoxy)butane
CID 153342663
3-methyl-1-[2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butane
CID 118631027
1,1,1-trifluoro-2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethane
CID 87282326
1-bromo-2-methyl-4-(2,2,2-trifluoroethoxy)butane
CID 66049605
gallane;3-methyl-1-(3-methylbutoxy)butane
CID 174967258
7-methyl-1-(2,2,2-trifluoroethoxy)octan-4-ol
CID 115000197
1,4-bis[2-(3-methylbutoxy)ethoxy]-2-[2-(3-methylbutoxy)ethoxymethyl]-2-[[4-[2-(3-methylbutoxy)ethoxy]-2-[2-[2-(3-methylbutoxy)ethoxy]ethoxymethyl]-2-[2-(3-methylbutoxy)ethoxymethyl]butoxy]methyl]butane
CID 166562519
3-ethyl-1-(2,2,2-trifluoroethoxy)pentane
CID 126543060
6-methyl-1-(2,2,2-trifluoroethoxy)heptan-4-amine
CID 62599900
3-methyl-1-(3-methylbutoxy)butane;molecular iodine
CID 131712143
3-methyl-1-[2-(2-methylpropoxy)ethoxy]butane
CID 90326526
2,2-difluoro-1-[2-(2,2,2-trifluoroethoxy)ethoxy]propane
CID 175613997

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethoxy]butane?
The IUPAC name of 3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethoxy]butane (CID 171600515) is 3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethoxy]butane.
What is the SMILES notation for 3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethoxy]butane?
The canonical SMILES for 3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethoxy]butane is CC(C)CCOCCOCC(F)(F)F.
What is the InChIKey of 3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethoxy]butane?
The InChIKey is LKMLQLOZSLDUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3O2/c1-8(2)3-4-13-5-6-14-7-9(10,11)12/h8H,3-7H2,1-2H3.
What are the key properties of 3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethoxy]butane?
3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethoxy]butane has a molecular weight of 214.23 g/mol, XLogP of 2.63, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethoxy]butane is sourced from PubChem (CID 171600515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).