(6,6,6-trifluoro-5-hydroxy-2,2,5-trimethylhexan-3-yl) 2-fluoro-2-methylbutanoate

C14H24F4O3 — CID 160514346

IUPAC(6,6,6-trifluoro-5-hydroxy-2,2,5-trimethylhexan-3-yl) 2-fluoro-2-methylbutanoate
SMILESCCC(C)(F)C(=O)OC(CC(C)(O)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C14H24F4O3/c1-7-12(5,15)10(19)21-9(11(2,3)4)8-13(6,20)14(16,17)18/h9,20H,7-8H2,1-6H3
InChIKeyLEXGVLGNOXQVOO-UHFFFAOYSA-N
MW316.34 g/mol
LogP3.79
Rot. Bonds5

About (6,6,6-trifluoro-5-hydroxy-2,2,5-trimethylhexan-3-yl) 2-fluoro-2-methylbutanoate

(6,6,6-trifluoro-5-hydroxy-2,2,5-trimethylhexan-3-yl) 2-fluoro-2-methylbutanoate (PubChem CID 160514346) has the molecular formula C14H24F4O3 and a molecular weight of 316.34 g/mol. Its IUPAC name is (6,6,6-trifluoro-5-hydroxy-2,2,5-trimethylhexan-3-yl) 2-fluoro-2-methylbutanoate.

Molecular Properties

Compound Name(6,6,6-trifluoro-5-hydroxy-2,2,5-trimethylhexan-3-yl) 2-fluoro-2-methylbutanoate
PubChem CID160514346
Molecular FormulaC14H24F4O3
Molecular Weight316.34 g/mol
Exact Mass316.17
IUPAC Name(6,6,6-trifluoro-5-hydroxy-2,2,5-trimethylhexan-3-yl) 2-fluoro-2-methylbutanoate
SMILESCCC(C)(F)C(=O)OC(CC(C)(O)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C14H24F4O3/c1-7-12(5,15)10(19)21-9(11(2,3)4)8-13(6,20)14(16,17)18/h9,20H,7-8H2,1-6H3
InChIKeyLEXGVLGNOXQVOO-UHFFFAOYSA-N
XLogP3.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxy-1-oxopropan-2-yl] 2-fluoro-2-methylbutanoate
CID 159960048
1,1,1,3-tetrafluoropropan-2-yl 2-methyl-2-(trifluoromethyl)butanoate
CID 58789609
bis(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 158930773
3-methylbutan-2-yl 2-methyl-2-(trifluoromethyl)butanoate
CID 59594152
41-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 1-O,3-O,5-O,7-O,9-O,11-O,13-O,15-O,17-O,19-O,21-O,23-O,25-O,27-O,29-O,31-O,33-O,35-O,37-O,39-O-icosakis(1,1,1-trifluoropropan-2-yl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41-docosamethyltritetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41-henicosacarboxylate
CID 146695697
2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 2-fluoro-2-methylbutanoate
CID 58937695
2-fluoro-2-methylbutanoic acid
CID 11366977
(2S)-2-fluoro-2-methylbutanoic acid
CID 18651777
1-fluoroethyl 2-methyl-2-(trifluoromethyl)butanoate
CID 88981405
[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-fluoro-2-methylbutanoate
CID 59260530
9,9,9-trifluoro-8-hydroxy-3,3,8-trimethyl-6-(2-methylpropyl)nonan-4-one
CID 121308750
[6,6,6-trifluoro-5-hydroxy-2-methyl-5-(trifluoromethyl)hexan-3-yl] 2,4-dimethyl-2-propan-2-ylpentanoate
CID 129203649

Frequently Asked Questions

What is the IUPAC name of (6,6,6-trifluoro-5-hydroxy-2,2,5-trimethylhexan-3-yl) 2-fluoro-2-methylbutanoate?
The IUPAC name of (6,6,6-trifluoro-5-hydroxy-2,2,5-trimethylhexan-3-yl) 2-fluoro-2-methylbutanoate (CID 160514346) is (6,6,6-trifluoro-5-hydroxy-2,2,5-trimethylhexan-3-yl) 2-fluoro-2-methylbutanoate.
What is the SMILES notation for (6,6,6-trifluoro-5-hydroxy-2,2,5-trimethylhexan-3-yl) 2-fluoro-2-methylbutanoate?
The canonical SMILES for (6,6,6-trifluoro-5-hydroxy-2,2,5-trimethylhexan-3-yl) 2-fluoro-2-methylbutanoate is CCC(C)(F)C(=O)OC(CC(C)(O)C(F)(F)F)C(C)(C)C.
What is the InChIKey of (6,6,6-trifluoro-5-hydroxy-2,2,5-trimethylhexan-3-yl) 2-fluoro-2-methylbutanoate?
The InChIKey is LEXGVLGNOXQVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F4O3/c1-7-12(5,15)10(19)21-9(11(2,3)4)8-13(6,20)14(16,17)18/h9,20H,7-8H2,1-6H3.
What are the key properties of (6,6,6-trifluoro-5-hydroxy-2,2,5-trimethylhexan-3-yl) 2-fluoro-2-methylbutanoate?
(6,6,6-trifluoro-5-hydroxy-2,2,5-trimethylhexan-3-yl) 2-fluoro-2-methylbutanoate has a molecular weight of 316.34 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6,6,6-trifluoro-5-hydroxy-2,2,5-trimethylhexan-3-yl) 2-fluoro-2-methylbutanoate is sourced from PubChem (CID 160514346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).