butyl 4,4,4-trifluoro-2-hydroxy-2-methylbutanoate

C9H15F3O3 — CID 15006645

IUPACbutyl 4,4,4-trifluoro-2-hydroxy-2-methylbutanoate
SMILESCCCCOC(=O)C(C)(O)CC(F)(F)F
InChIInChI=1S/C9H15F3O3/c1-3-4-5-15-7(13)8(2,14)6-9(10,11)12/h14H,3-6H2,1-2H3
InChIKeyQFERKUYLJKOLFE-UHFFFAOYSA-N
MW228.21 g/mol
LogP2.03
Rot. Bonds5

About butyl 4,4,4-trifluoro-2-hydroxy-2-methylbutanoate

butyl 4,4,4-trifluoro-2-hydroxy-2-methylbutanoate (PubChem CID 15006645) has the molecular formula C9H15F3O3 and a molecular weight of 228.21 g/mol. Its IUPAC name is butyl 4,4,4-trifluoro-2-hydroxy-2-methylbutanoate.

Molecular Properties

Compound Namebutyl 4,4,4-trifluoro-2-hydroxy-2-methylbutanoate
PubChem CID15006645
Molecular FormulaC9H15F3O3
Molecular Weight228.21 g/mol
Exact Mass228.10
IUPAC Namebutyl 4,4,4-trifluoro-2-hydroxy-2-methylbutanoate
SMILESCCCCOC(=O)C(C)(O)CC(F)(F)F
InChIInChI=1S/C9H15F3O3/c1-3-4-5-15-7(13)8(2,14)6-9(10,11)12/h14H,3-6H2,1-2H3
InChIKeyQFERKUYLJKOLFE-UHFFFAOYSA-N
XLogP2.03
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 ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-hydroxy-2-methylbutyrate
CID 101536
Ethyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate
CID 10867048
2-Methyl-2-(2,2,2-trifluoroethoxy)propanoic acid
CID 89686659
4,4-Difluoro-2-hydroxy-2-methylbutanoic acid
CID 129994633
(S)-3,3,3-trifluoro-2-hydroxy-2-methyl-propionic acid ethyl ester
CID 11030517
(R)-3,3,3-trifluoro-2-hydroxy-2-methyl-propionic acid ethyl ester
CID 26985621
Butanoic acid, 2-hydroxy-2-(trifluoromethyl)-, ethyl ester
CID 57437841
Ethyl (R)-2-Hydroxy-2-methylbutanoate
CID 13596550
Methyl 2-hydroxy-2-(trifluoromethyl)butanoate
CID 13812614
Ethyl 2-hydroxy-3-methyl-2-(trifluoromethyl)butanoate
CID 83411463
ethyl (2R)-2-hydroxy-2-(trifluoromethyl)butanoate
CID 23635695
ethyl (2S)-2-hydroxy-2-(trifluoromethyl)butanoate
CID 96086306

Frequently Asked Questions

What is the IUPAC name of butyl 4,4,4-trifluoro-2-hydroxy-2-methylbutanoate?
The IUPAC name of butyl 4,4,4-trifluoro-2-hydroxy-2-methylbutanoate (CID 15006645) is butyl 4,4,4-trifluoro-2-hydroxy-2-methylbutanoate.
What is the SMILES notation for butyl 4,4,4-trifluoro-2-hydroxy-2-methylbutanoate?
The canonical SMILES for butyl 4,4,4-trifluoro-2-hydroxy-2-methylbutanoate is CCCCOC(=O)C(C)(O)CC(F)(F)F.
What is the InChIKey of butyl 4,4,4-trifluoro-2-hydroxy-2-methylbutanoate?
The InChIKey is QFERKUYLJKOLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O3/c1-3-4-5-15-7(13)8(2,14)6-9(10,11)12/h14H,3-6H2,1-2H3.
What are the key properties of butyl 4,4,4-trifluoro-2-hydroxy-2-methylbutanoate?
butyl 4,4,4-trifluoro-2-hydroxy-2-methylbutanoate has a molecular weight of 228.21 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4,4,4-trifluoro-2-hydroxy-2-methylbutanoate is sourced from PubChem (CID 15006645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).