1,1,1-trifluoro-5-methoxy-2-methylpentane

C7H13F3O — CID 54079437

IUPAC1,1,1-trifluoro-5-methoxy-2-methylpentane
SMILESCOCCCC(C)C(F)(F)F
InChIInChI=1S/C7H13F3O/c1-6(7(8,9)10)4-3-5-11-2/h6H,3-5H2,1-2H3
InChIKeyCNOQBQIQTYVYJL-UHFFFAOYSA-N
MW170.17 g/mol
LogP2.61
Rot. Bonds4

About 1,1,1-trifluoro-5-methoxy-2-methylpentane

1,1,1-trifluoro-5-methoxy-2-methylpentane (PubChem CID 54079437) has the molecular formula C7H13F3O and a molecular weight of 170.17 g/mol. Its IUPAC name is 1,1,1-trifluoro-5-methoxy-2-methylpentane.

Molecular Properties

Compound Name1,1,1-trifluoro-5-methoxy-2-methylpentane
PubChem CID54079437
Molecular FormulaC7H13F3O
Molecular Weight170.17 g/mol
Exact Mass170.09
IUPAC Name1,1,1-trifluoro-5-methoxy-2-methylpentane
SMILESCOCCCC(C)C(F)(F)F
InChIInChI=1S/C7H13F3O/c1-6(7(8,9)10)4-3-5-11-2/h6H,3-5H2,1-2H3
InChIKeyCNOQBQIQTYVYJL-UHFFFAOYSA-N
XLogP2.61
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 ≤ 52.61
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 1,1,1-trifluoro-5-methoxy-2-methylpentane?
The IUPAC name of 1,1,1-trifluoro-5-methoxy-2-methylpentane (CID 54079437) is 1,1,1-trifluoro-5-methoxy-2-methylpentane.
What is the SMILES notation for 1,1,1-trifluoro-5-methoxy-2-methylpentane?
The canonical SMILES for 1,1,1-trifluoro-5-methoxy-2-methylpentane is COCCCC(C)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-5-methoxy-2-methylpentane?
The InChIKey is CNOQBQIQTYVYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3O/c1-6(7(8,9)10)4-3-5-11-2/h6H,3-5H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-5-methoxy-2-methylpentane?
1,1,1-trifluoro-5-methoxy-2-methylpentane has a molecular weight of 170.17 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-5-methoxy-2-methylpentane is sourced from PubChem (CID 54079437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).