3-[(1,1,1-trifluoro-2-methylbutan-2-yl)oxymethyl]heptane

C13H25F3O — CID 59422989

IUPAC3-[(1,1,1-trifluoro-2-methylbutan-2-yl)oxymethyl]heptane
SMILESCCCCC(CC)COC(C)(CC)C(F)(F)F
InChIInChI=1S/C13H25F3O/c1-5-8-9-11(6-2)10-17-12(4,7-3)13(14,15)16/h11H,5-10H2,1-4H3
InChIKeyIWEFRNKSAFTTEH-UHFFFAOYSA-N
MW254.34 g/mol
LogP4.95
Rot. Bonds8

About 3-[(1,1,1-trifluoro-2-methylbutan-2-yl)oxymethyl]heptane

3-[(1,1,1-trifluoro-2-methylbutan-2-yl)oxymethyl]heptane (PubChem CID 59422989) has the molecular formula C13H25F3O and a molecular weight of 254.34 g/mol. Its IUPAC name is 3-[(1,1,1-trifluoro-2-methylbutan-2-yl)oxymethyl]heptane.

Molecular Properties

Compound Name3-[(1,1,1-trifluoro-2-methylbutan-2-yl)oxymethyl]heptane
PubChem CID59422989
Molecular FormulaC13H25F3O
Molecular Weight254.34 g/mol
Exact Mass254.19
IUPAC Name3-[(1,1,1-trifluoro-2-methylbutan-2-yl)oxymethyl]heptane
SMILESCCCCC(CC)COC(C)(CC)C(F)(F)F
InChIInChI=1S/C13H25F3O/c1-5-8-9-11(6-2)10-17-12(4,7-3)13(14,15)16/h11H,5-10H2,1-4H3
InChIKeyIWEFRNKSAFTTEH-UHFFFAOYSA-N
XLogP4.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.34
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-((1,1-Dimethylethoxy)methyl)heptane
CID 545858
(6S)-2,6-dimethyl-6-(2,2,2-trifluoroethoxy)octane
CID 10752552
1-Methyl-1-(2,2,2-trifluoroethoxy)cyclohexane
CID 21638554
[Ethoxy(difluoro)methyl]cyclohexane
CID 18725579
1,1,1-Trifluoro-4-methyl-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)hexane
CID 20756248
1-(1,1-Difluoro-2-methylbutoxy)hexane
CID 20823309
1-[Difluoro(propoxy)methyl]-4-fluorocyclohexane
CID 21052142
1-[2-(Trifluoromethyl)butoxy]hexane
CID 22002832
2-(Ethoxymethyl)-1,1,1-trifluoroheptane
CID 22002874
1,1,1-Trifluoro-2-(hexoxymethyl)heptane
CID 22002924
2-(Butoxymethyl)-1,1,1-trifluoroheptane
CID 22002968
(4S)-2,4-dimethyl-2-(trifluoromethyl)oxane
CID 57682168

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1,1-trifluoro-2-methylbutan-2-yl)oxymethyl]heptane?
The IUPAC name of 3-[(1,1,1-trifluoro-2-methylbutan-2-yl)oxymethyl]heptane (CID 59422989) is 3-[(1,1,1-trifluoro-2-methylbutan-2-yl)oxymethyl]heptane.
What is the SMILES notation for 3-[(1,1,1-trifluoro-2-methylbutan-2-yl)oxymethyl]heptane?
The canonical SMILES for 3-[(1,1,1-trifluoro-2-methylbutan-2-yl)oxymethyl]heptane is CCCCC(CC)COC(C)(CC)C(F)(F)F.
What is the InChIKey of 3-[(1,1,1-trifluoro-2-methylbutan-2-yl)oxymethyl]heptane?
The InChIKey is IWEFRNKSAFTTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F3O/c1-5-8-9-11(6-2)10-17-12(4,7-3)13(14,15)16/h11H,5-10H2,1-4H3.
What are the key properties of 3-[(1,1,1-trifluoro-2-methylbutan-2-yl)oxymethyl]heptane?
3-[(1,1,1-trifluoro-2-methylbutan-2-yl)oxymethyl]heptane has a molecular weight of 254.34 g/mol, XLogP of 4.95, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1,1-trifluoro-2-methylbutan-2-yl)oxymethyl]heptane is sourced from PubChem (CID 59422989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).