(3-hydroxy-2,2-dimethylpropyl) 4,4,4-trifluorobutanoate

C9H15F3O3 — CID 162710728

IUPAC(3-hydroxy-2,2-dimethylpropyl) 4,4,4-trifluorobutanoate
SMILESCC(C)(CO)COC(=O)CCC(F)(F)F
InChIInChI=1S/C9H15F3O3/c1-8(2,5-13)6-15-7(14)3-4-9(10,11)12/h13H,3-6H2,1-2H3
InChIKeyHVFZLNQBFGZMNU-UHFFFAOYSA-N
MW228.21 g/mol
LogP1.89
Rot. Bonds5

About (3-hydroxy-2,2-dimethylpropyl) 4,4,4-trifluorobutanoate

(3-hydroxy-2,2-dimethylpropyl) 4,4,4-trifluorobutanoate (PubChem CID 162710728) has the molecular formula C9H15F3O3 and a molecular weight of 228.21 g/mol. Its IUPAC name is (3-hydroxy-2,2-dimethylpropyl) 4,4,4-trifluorobutanoate.

Molecular Properties

Compound Name(3-hydroxy-2,2-dimethylpropyl) 4,4,4-trifluorobutanoate
PubChem CID162710728
Molecular FormulaC9H15F3O3
Molecular Weight228.21 g/mol
Exact Mass228.10
IUPAC Name(3-hydroxy-2,2-dimethylpropyl) 4,4,4-trifluorobutanoate
SMILESCC(C)(CO)COC(=O)CCC(F)(F)F
InChIInChI=1S/C9H15F3O3/c1-8(2,5-13)6-15-7(14)3-4-9(10,11)12/h13H,3-6H2,1-2H3
InChIKeyHVFZLNQBFGZMNU-UHFFFAOYSA-N
XLogP1.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-hydroxy-2,2-dimethylpropyl) butanoate
CID 10654822
6-O-(3-hydroxy-2,2-dimethylpropyl) 1-O-(6-hydroxyhexyl) hexanedioate
CID 58435885
butane-1,1,1,4-tetrol;6-(3-hydroxy-2,2-dimethylpropoxy)-6-oxohexanoic acid
CID 87076072
2,2-dimethylbutyl 3-fluoropropanoate
CID 140839243
4,4,4-trifluorobutyl 4,4,4-trifluorobutanoate
CID 45075684
bis(2-amino-2-methylpropyl) hexanedioate
CID 102190255
bis(2,2,2-trifluoroethyl) decanedioate
CID 22271802
[2,2-dimethyl-3-(3-sulfanylpropanoyloxy)propyl] 3-sulfanylpropanoate
CID 19743124
2,2-dimethylbutyl 3,3,3-trifluoropropanoate
CID 140839252
(3-hydroxy-2,2-dimethylpropyl) propyl carbonate
CID 18991113
butane;2,2-dimethylpropane-1,3-diol;2,2-dimethylpropyl hexanoate;ethane-1,2-diol
CID 173078579
2,2,2-trifluoroethyl 4-oxopentanoate
CID 11030771

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2,2-dimethylpropyl) 4,4,4-trifluorobutanoate?
The IUPAC name of (3-hydroxy-2,2-dimethylpropyl) 4,4,4-trifluorobutanoate (CID 162710728) is (3-hydroxy-2,2-dimethylpropyl) 4,4,4-trifluorobutanoate.
What is the SMILES notation for (3-hydroxy-2,2-dimethylpropyl) 4,4,4-trifluorobutanoate?
The canonical SMILES for (3-hydroxy-2,2-dimethylpropyl) 4,4,4-trifluorobutanoate is CC(C)(CO)COC(=O)CCC(F)(F)F.
What is the InChIKey of (3-hydroxy-2,2-dimethylpropyl) 4,4,4-trifluorobutanoate?
The InChIKey is HVFZLNQBFGZMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O3/c1-8(2,5-13)6-15-7(14)3-4-9(10,11)12/h13H,3-6H2,1-2H3.
What are the key properties of (3-hydroxy-2,2-dimethylpropyl) 4,4,4-trifluorobutanoate?
(3-hydroxy-2,2-dimethylpropyl) 4,4,4-trifluorobutanoate has a molecular weight of 228.21 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2,2-dimethylpropyl) 4,4,4-trifluorobutanoate is sourced from PubChem (CID 162710728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).