7-methyl-7-(2,2,2-trifluoroethoxy)tridecane

C16H31F3O — CID 126580711

IUPAC7-methyl-7-(2,2,2-trifluoroethoxy)tridecane
SMILESCCCCCCC(C)(CCCCCC)OCC(F)(F)F
InChIInChI=1S/C16H31F3O/c1-4-6-8-10-12-15(3,13-11-9-7-5-2)20-14-16(17,18)19/h4-14H2,1-3H3
InChIKeyGQOSGLKATJACCD-UHFFFAOYSA-N
MW296.42 g/mol
LogP6.26
Rot. Bonds12

About 7-methyl-7-(2,2,2-trifluoroethoxy)tridecane

7-methyl-7-(2,2,2-trifluoroethoxy)tridecane (PubChem CID 126580711) has the molecular formula C16H31F3O and a molecular weight of 296.42 g/mol. Its IUPAC name is 7-methyl-7-(2,2,2-trifluoroethoxy)tridecane.

Molecular Properties

Compound Name7-methyl-7-(2,2,2-trifluoroethoxy)tridecane
PubChem CID126580711
Molecular FormulaC16H31F3O
Molecular Weight296.42 g/mol
Exact Mass296.23
IUPAC Name7-methyl-7-(2,2,2-trifluoroethoxy)tridecane
SMILESCCCCCCC(C)(CCCCCC)OCC(F)(F)F
InChIInChI=1S/C16H31F3O/c1-4-6-8-10-12-15(3,13-11-9-7-5-2)20-14-16(17,18)19/h4-14H2,1-3H3
InChIKeyGQOSGLKATJACCD-UHFFFAOYSA-N
XLogP6.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.42
LogP ≤ 56.26
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 7-methyl-7-(2,2,2-trifluoroethoxy)tridecane?
The IUPAC name of 7-methyl-7-(2,2,2-trifluoroethoxy)tridecane (CID 126580711) is 7-methyl-7-(2,2,2-trifluoroethoxy)tridecane.
What is the SMILES notation for 7-methyl-7-(2,2,2-trifluoroethoxy)tridecane?
The canonical SMILES for 7-methyl-7-(2,2,2-trifluoroethoxy)tridecane is CCCCCCC(C)(CCCCCC)OCC(F)(F)F.
What is the InChIKey of 7-methyl-7-(2,2,2-trifluoroethoxy)tridecane?
The InChIKey is GQOSGLKATJACCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31F3O/c1-4-6-8-10-12-15(3,13-11-9-7-5-2)20-14-16(17,18)19/h4-14H2,1-3H3.
What are the key properties of 7-methyl-7-(2,2,2-trifluoroethoxy)tridecane?
7-methyl-7-(2,2,2-trifluoroethoxy)tridecane has a molecular weight of 296.42 g/mol, XLogP of 6.26, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-7-(2,2,2-trifluoroethoxy)tridecane is sourced from PubChem (CID 126580711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).