4-methyl-1-(2,2,2-trifluoroethoxy)pentane

C8H15F3O — CID 87069289

IUPAC4-methyl-1-(2,2,2-trifluoroethoxy)pentane
SMILESCC(C)CCCOCC(F)(F)F
InChIInChI=1S/C8H15F3O/c1-7(2)4-3-5-12-6-8(9,10)11/h7H,3-6H2,1-2H3
InChIKeyIKBKVDCDMZUAGM-UHFFFAOYSA-N
MW184.20 g/mol
LogP3.00
Rot. Bonds5

About 4-methyl-1-(2,2,2-trifluoroethoxy)pentane

4-methyl-1-(2,2,2-trifluoroethoxy)pentane (PubChem CID 87069289) has the molecular formula C8H15F3O and a molecular weight of 184.20 g/mol. Its IUPAC name is 4-methyl-1-(2,2,2-trifluoroethoxy)pentane.

Molecular Properties

Compound Name4-methyl-1-(2,2,2-trifluoroethoxy)pentane
PubChem CID87069289
Molecular FormulaC8H15F3O
Molecular Weight184.20 g/mol
Exact Mass184.11
IUPAC Name4-methyl-1-(2,2,2-trifluoroethoxy)pentane
SMILESCC(C)CCCOCC(F)(F)F
InChIInChI=1S/C8H15F3O/c1-7(2)4-3-5-12-6-8(9,10)11/h7H,3-6H2,1-2H3
InChIKeyIKBKVDCDMZUAGM-UHFFFAOYSA-N
XLogP3.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 53.00
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-methyl-1-(2,2,2-trifluoroethoxy)pentane?
The IUPAC name of 4-methyl-1-(2,2,2-trifluoroethoxy)pentane (CID 87069289) is 4-methyl-1-(2,2,2-trifluoroethoxy)pentane.
What is the SMILES notation for 4-methyl-1-(2,2,2-trifluoroethoxy)pentane?
The canonical SMILES for 4-methyl-1-(2,2,2-trifluoroethoxy)pentane is CC(C)CCCOCC(F)(F)F.
What is the InChIKey of 4-methyl-1-(2,2,2-trifluoroethoxy)pentane?
The InChIKey is IKBKVDCDMZUAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3O/c1-7(2)4-3-5-12-6-8(9,10)11/h7H,3-6H2,1-2H3.
What are the key properties of 4-methyl-1-(2,2,2-trifluoroethoxy)pentane?
4-methyl-1-(2,2,2-trifluoroethoxy)pentane has a molecular weight of 184.20 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(2,2,2-trifluoroethoxy)pentane is sourced from PubChem (CID 87069289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).