1,1,1-trifluoro-2,4-dimethyl-4-[1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl]oxypentan-2-ol

C15H23F9O2 — CID 58205905

IUPAC1,1,1-trifluoro-2,4-dimethyl-4-[1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl]oxypentan-2-ol
SMILESCCC(C)CC(OC(C)(C)CC(C)(O)C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H23F9O2/c1-6-9(2)7-12(14(19,20)21,15(22,23)24)26-10(3,4)8-11(5,25)13(16,17)18/h9,25H,6-8H2,1-5H3
InChIKeyRGKGOJRAKCFSHQ-UHFFFAOYSA-N
MW406.33 g/mol
LogP5.78
Rot. Bonds7

About 1,1,1-trifluoro-2,4-dimethyl-4-[1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl]oxypentan-2-ol

1,1,1-trifluoro-2,4-dimethyl-4-[1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl]oxypentan-2-ol (PubChem CID 58205905) has the molecular formula C15H23F9O2 and a molecular weight of 406.33 g/mol. Its IUPAC name is 1,1,1-trifluoro-2,4-dimethyl-4-[1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl]oxypentan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2,4-dimethyl-4-[1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl]oxypentan-2-ol
PubChem CID58205905
Molecular FormulaC15H23F9O2
Molecular Weight406.33 g/mol
Exact Mass406.16
IUPAC Name1,1,1-trifluoro-2,4-dimethyl-4-[1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl]oxypentan-2-ol
SMILESCCC(C)CC(OC(C)(C)CC(C)(O)C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H23F9O2/c1-6-9(2)7-12(14(19,20)21,15(22,23)24)26-10(3,4)8-11(5,25)13(16,17)18/h9,25H,6-8H2,1-5H3
InChIKeyRGKGOJRAKCFSHQ-UHFFFAOYSA-N
XLogP5.78
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.33
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,1,1-Trifluoro-4-methyl-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)hexane
CID 20756248
1,1,1-Trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-ol
CID 22887494
1,1,1,3,3-Pentafluoro-2,4-dimethylhexane-2,4-diol
CID 58589806
2-fluoro-3-methyl-3-[(2R)-1,1,2,3-tetrafluoro-3-methyl-2-(trifluoromethyl)butoxy]-2-(trifluoromethyl)pentan-1-ol
CID 88869338
4-Ethyl-1,1,1-trifluoro-2-methylhexan-2-ol
CID 88872601
2-(Difluoromethyl)-1,1,1,3,3-pentafluoro-4-(2-methylbutoxy)pentan-2-ol
CID 88981378
(4S)-1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-ol
CID 89188197
3-(Difluoromethoxy)-1,1,2-trifluoro-3-methyl-2-(trifluoromethyl)hexan-1-ol
CID 89196346
(2R)-1,1,2-trifluoro-3-(1,1,2,2,3,3,3-heptafluoropropoxy)-3-methyl-2-(trifluoromethyl)pentan-1-ol
CID 89311443
2-[Difluoro(3-methylpentan-3-yloxy)methyl]-1,1,1,2-tetrafluoro-3-methylhexan-3-ol
CID 89339703
4-Ethyl-1,1,1-trifluoro-2-(trifluoromethyl)hexan-2-ol
CID 89360060
1,1,1-Trifluoro-4-(3-methylheptan-2-yloxy)-2-(trifluoromethyl)pentan-2-ol
CID 90862034

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2,4-dimethyl-4-[1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl]oxypentan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2,4-dimethyl-4-[1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl]oxypentan-2-ol (CID 58205905) is 1,1,1-trifluoro-2,4-dimethyl-4-[1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl]oxypentan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2,4-dimethyl-4-[1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl]oxypentan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2,4-dimethyl-4-[1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl]oxypentan-2-ol is CCC(C)CC(OC(C)(C)CC(C)(O)C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2,4-dimethyl-4-[1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl]oxypentan-2-ol?
The InChIKey is RGKGOJRAKCFSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F9O2/c1-6-9(2)7-12(14(19,20)21,15(22,23)24)26-10(3,4)8-11(5,25)13(16,17)18/h9,25H,6-8H2,1-5H3.
What are the key properties of 1,1,1-trifluoro-2,4-dimethyl-4-[1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl]oxypentan-2-ol?
1,1,1-trifluoro-2,4-dimethyl-4-[1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl]oxypentan-2-ol has a molecular weight of 406.33 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2,4-dimethyl-4-[1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl]oxypentan-2-ol is sourced from PubChem (CID 58205905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).