1-(3,3,3-trifluoro-2-methylpropoxy)octane

C12H23F3O — CID 22002907

IUPAC1-(3,3,3-trifluoro-2-methylpropoxy)octane
SMILESCCCCCCCCOCC(C)C(F)(F)F
InChIInChI=1S/C12H23F3O/c1-3-4-5-6-7-8-9-16-10-11(2)12(13,14)15/h11H,3-10H2,1-2H3
InChIKeyVLCJQGLZCHDLKY-UHFFFAOYSA-N
MW240.31 g/mol
LogP4.56
Rot. Bonds9

About 1-(3,3,3-trifluoro-2-methylpropoxy)octane

1-(3,3,3-trifluoro-2-methylpropoxy)octane (PubChem CID 22002907) has the molecular formula C12H23F3O and a molecular weight of 240.31 g/mol. Its IUPAC name is 1-(3,3,3-trifluoro-2-methylpropoxy)octane.

Molecular Properties

Compound Name1-(3,3,3-trifluoro-2-methylpropoxy)octane
PubChem CID22002907
Molecular FormulaC12H23F3O
Molecular Weight240.31 g/mol
Exact Mass240.17
IUPAC Name1-(3,3,3-trifluoro-2-methylpropoxy)octane
SMILESCCCCCCCCOCC(C)C(F)(F)F
InChIInChI=1S/C12H23F3O/c1-3-4-5-6-7-8-9-16-10-11(2)12(13,14)15/h11H,3-10H2,1-2H3
InChIKeyVLCJQGLZCHDLKY-UHFFFAOYSA-N
XLogP4.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 54.56
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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Related Compounds

1,1,1-trifluoro-2-(hexoxymethyl)hexane
CID 174973780
1-(2-methylpropoxy)tridecane
CID 91526471
1-(2-methylpropoxy)undecane
CID 58527571
2-methyl-3-undecoxypropan-1-ol
CID 138675065
(2S)-1-octoxypropan-2-ol
CID 55250295
1-tridecoxypropan-2-ol
CID 19798268
(2S)-1-octoxybutan-2-ol
CID 88988399
1-(2-hexoxypropoxy)hexane
CID 71353992
1-butoxypropan-2-ol;1-hexoxypropan-2-ol
CID 158093750
2-methyl-3-pentoxypropan-1-ol
CID 56616960
1-icosoxybutan-2-ol
CID 58176389
1-(3-hexoxy-2-methoxypropoxy)hexane
CID 163381100

Frequently Asked Questions

What is the IUPAC name of 1-(3,3,3-trifluoro-2-methylpropoxy)octane?
The IUPAC name of 1-(3,3,3-trifluoro-2-methylpropoxy)octane (CID 22002907) is 1-(3,3,3-trifluoro-2-methylpropoxy)octane.
What is the SMILES notation for 1-(3,3,3-trifluoro-2-methylpropoxy)octane?
The canonical SMILES for 1-(3,3,3-trifluoro-2-methylpropoxy)octane is CCCCCCCCOCC(C)C(F)(F)F.
What is the InChIKey of 1-(3,3,3-trifluoro-2-methylpropoxy)octane?
The InChIKey is VLCJQGLZCHDLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3O/c1-3-4-5-6-7-8-9-16-10-11(2)12(13,14)15/h11H,3-10H2,1-2H3.
What are the key properties of 1-(3,3,3-trifluoro-2-methylpropoxy)octane?
1-(3,3,3-trifluoro-2-methylpropoxy)octane has a molecular weight of 240.31 g/mol, XLogP of 4.56, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3,3-trifluoro-2-methylpropoxy)octane is sourced from PubChem (CID 22002907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).