4-methyl-1-(trifluoromethoxy)pentane

C7H13F3O — CID 88995088

IUPAC4-methyl-1-(trifluoromethoxy)pentane
SMILESCC(C)CCCOC(F)(F)F
InChIInChI=1S/C7H13F3O/c1-6(2)4-3-5-11-7(8,9)10/h6H,3-5H2,1-2H3
InChIKeyZTZQSLXEMCCOLD-UHFFFAOYSA-N
MW170.17 g/mol
LogP2.96
Rot. Bonds4

About 4-methyl-1-(trifluoromethoxy)pentane

4-methyl-1-(trifluoromethoxy)pentane (PubChem CID 88995088) has the molecular formula C7H13F3O and a molecular weight of 170.17 g/mol. Its IUPAC name is 4-methyl-1-(trifluoromethoxy)pentane.

Molecular Properties

Compound Name4-methyl-1-(trifluoromethoxy)pentane
PubChem CID88995088
Molecular FormulaC7H13F3O
Molecular Weight170.17 g/mol
Exact Mass170.09
IUPAC Name4-methyl-1-(trifluoromethoxy)pentane
SMILESCC(C)CCCOC(F)(F)F
InChIInChI=1S/C7H13F3O/c1-6(2)4-3-5-11-7(8,9)10/h6H,3-5H2,1-2H3
InChIKeyZTZQSLXEMCCOLD-UHFFFAOYSA-N
XLogP2.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 52.96
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-(trifluoromethoxy)pentane?
The IUPAC name of 4-methyl-1-(trifluoromethoxy)pentane (CID 88995088) is 4-methyl-1-(trifluoromethoxy)pentane.
What is the SMILES notation for 4-methyl-1-(trifluoromethoxy)pentane?
The canonical SMILES for 4-methyl-1-(trifluoromethoxy)pentane is CC(C)CCCOC(F)(F)F.
What is the InChIKey of 4-methyl-1-(trifluoromethoxy)pentane?
The InChIKey is ZTZQSLXEMCCOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3O/c1-6(2)4-3-5-11-7(8,9)10/h6H,3-5H2,1-2H3.
What are the key properties of 4-methyl-1-(trifluoromethoxy)pentane?
4-methyl-1-(trifluoromethoxy)pentane has a molecular weight of 170.17 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(trifluoromethoxy)pentane is sourced from PubChem (CID 88995088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).