1,1,1,7,7,7-hexafluoro-4-(2-methylbutoxy)-2,6-bis(trifluoromethyl)heptane-2,6-diol

C14H18F12O3 — CID 59752417

IUPAC1,1,1,7,7,7-hexafluoro-4-(2-methylbutoxy)-2,6-bis(trifluoromethyl)heptane-2,6-diol
SMILESCCC(C)COC(CC(O)(C(F)(F)F)C(F)(F)F)CC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H18F12O3/c1-3-7(2)6-29-8(4-9(27,11(15,16)17)12(18,19)20)5-10(28,13(21,22)23)14(24,25)26/h7-8,27-28H,3-6H2,1-2H3
InChIKeySHKVSJGEPQGKOD-UHFFFAOYSA-N
MW462.27 g/mol
LogP4.91
Rot. Bonds8

About 1,1,1,7,7,7-hexafluoro-4-(2-methylbutoxy)-2,6-bis(trifluoromethyl)heptane-2,6-diol

1,1,1,7,7,7-hexafluoro-4-(2-methylbutoxy)-2,6-bis(trifluoromethyl)heptane-2,6-diol (PubChem CID 59752417) has the molecular formula C14H18F12O3 and a molecular weight of 462.27 g/mol. Its IUPAC name is 1,1,1,7,7,7-hexafluoro-4-(2-methylbutoxy)-2,6-bis(trifluoromethyl)heptane-2,6-diol.

Molecular Properties

Compound Name1,1,1,7,7,7-hexafluoro-4-(2-methylbutoxy)-2,6-bis(trifluoromethyl)heptane-2,6-diol
PubChem CID59752417
Molecular FormulaC14H18F12O3
Molecular Weight462.27 g/mol
Exact Mass462.11
IUPAC Name1,1,1,7,7,7-hexafluoro-4-(2-methylbutoxy)-2,6-bis(trifluoromethyl)heptane-2,6-diol
SMILESCCC(C)COC(CC(O)(C(F)(F)F)C(F)(F)F)CC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H18F12O3/c1-3-7(2)6-29-8(4-9(27,11(15,16)17)12(18,19)20)5-10(28,13(21,22)23)14(24,25)26/h7-8,27-28H,3-6H2,1-2H3
InChIKeySHKVSJGEPQGKOD-UHFFFAOYSA-N
XLogP4.91
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.27
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1,1,1,7,7,7-hexafluoro-4-(2-methylbutoxy)-2,6-bis(trifluoromethyl)heptane-2,6-diol with MolForge

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Related Compounds

2-methyl-1-pentan-3-yloxybutane
CID 23377308
4-ethyl-1,1,1-trifluoro-2-(trifluoromethyl)hexan-2-ol
CID 89360060
5,5,5-trifluoro-2-methyl-4-(trifluoromethyl)pentane-1,4-diol
CID 25179063
(2S)-1-[bis[(2S)-2-methylbutoxy]methoxy]-2-methylbutane
CID 134895103
1,2-bis(2-methylbutoxy)hexane
CID 71465095
(2S)-2-[(2S)-2-methylbutoxy]propanoic acid
CID 150908774
ethane;2-methyl-1-propan-2-yloxybutane
CID 143253111
1,1,1-trifluoro-10-methyl-6-propyl-2-(trifluoromethyl)dodecan-2-ol
CID 89085661
[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylbutanoate;2-[2-butan-2-yloxy-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopentyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;[1,1,1,7,7,7-hexafluoro-2,6-dihydroxy-2,6-bis(trifluoromethyl)heptan-4-yl] 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]propan-2-ol;1,1,1,7,7,7-hexafluoro-4-(2-methylbutoxy)-2,6-bis(trifluoromethyl)heptane-2,6-diol;methane
CID 158305997
3-(2-methylbutoxy)pentan-3-ol
CID 173179905
[1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2,2-dimethylpropanoate
CID 118517370
4-[1-(2-methylbutoxy)ethyl]benzoic acid
CID 14473442

Frequently Asked Questions

What is the IUPAC name of 1,1,1,7,7,7-hexafluoro-4-(2-methylbutoxy)-2,6-bis(trifluoromethyl)heptane-2,6-diol?
The IUPAC name of 1,1,1,7,7,7-hexafluoro-4-(2-methylbutoxy)-2,6-bis(trifluoromethyl)heptane-2,6-diol (CID 59752417) is 1,1,1,7,7,7-hexafluoro-4-(2-methylbutoxy)-2,6-bis(trifluoromethyl)heptane-2,6-diol.
What is the SMILES notation for 1,1,1,7,7,7-hexafluoro-4-(2-methylbutoxy)-2,6-bis(trifluoromethyl)heptane-2,6-diol?
The canonical SMILES for 1,1,1,7,7,7-hexafluoro-4-(2-methylbutoxy)-2,6-bis(trifluoromethyl)heptane-2,6-diol is CCC(C)COC(CC(O)(C(F)(F)F)C(F)(F)F)CC(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,7,7,7-hexafluoro-4-(2-methylbutoxy)-2,6-bis(trifluoromethyl)heptane-2,6-diol?
The InChIKey is SHKVSJGEPQGKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F12O3/c1-3-7(2)6-29-8(4-9(27,11(15,16)17)12(18,19)20)5-10(28,13(21,22)23)14(24,25)26/h7-8,27-28H,3-6H2,1-2H3.
What are the key properties of 1,1,1,7,7,7-hexafluoro-4-(2-methylbutoxy)-2,6-bis(trifluoromethyl)heptane-2,6-diol?
1,1,1,7,7,7-hexafluoro-4-(2-methylbutoxy)-2,6-bis(trifluoromethyl)heptane-2,6-diol has a molecular weight of 462.27 g/mol, XLogP of 4.91, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,7,7,7-hexafluoro-4-(2-methylbutoxy)-2,6-bis(trifluoromethyl)heptane-2,6-diol is sourced from PubChem (CID 59752417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).