tert-butyl 2-(difluoromethyl)-2-(hydroxymethyl)butanoate

C10H18F2O3 — CID 134589151

IUPACtert-butyl 2-(difluoromethyl)-2-(hydroxymethyl)butanoate
SMILESCCC(CO)(C(=O)OC(C)(C)C)C(F)F
InChIInChI=1S/C10H18F2O3/c1-5-10(6-13,7(11)12)8(14)15-9(2,3)4/h7,13H,5-6H2,1-4H3
InChIKeyHGKWMZNHVDMLAP-UHFFFAOYSA-N
MW224.25 g/mol
LogP1.98
Rot. Bonds4

About tert-butyl 2-(difluoromethyl)-2-(hydroxymethyl)butanoate

tert-butyl 2-(difluoromethyl)-2-(hydroxymethyl)butanoate (PubChem CID 134589151) has the molecular formula C10H18F2O3 and a molecular weight of 224.25 g/mol. Its IUPAC name is tert-butyl 2-(difluoromethyl)-2-(hydroxymethyl)butanoate.

Molecular Properties

Compound Nametert-butyl 2-(difluoromethyl)-2-(hydroxymethyl)butanoate
PubChem CID134589151
Molecular FormulaC10H18F2O3
Molecular Weight224.25 g/mol
Exact Mass224.12
IUPAC Nametert-butyl 2-(difluoromethyl)-2-(hydroxymethyl)butanoate
SMILESCCC(CO)(C(=O)OC(C)(C)C)C(F)F
InChIInChI=1S/C10H18F2O3/c1-5-10(6-13,7(11)12)8(14)15-9(2,3)4/h7,13H,5-6H2,1-4H3
InChIKeyHGKWMZNHVDMLAP-UHFFFAOYSA-N
XLogP1.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.25
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-(difluoromethyl)-4,4,4-trifluoro-2-(hydroxymethyl)butanoate
CID 134589080
tert-butyl 2-ethyl-4,4-dimethyl-2-propan-2-ylpentanoate
CID 123297352
tert-butyl 2-ethyl-2-(methoxymethyl)-3-methylbutanoate
CID 23297145
propan-2-yl 2-(difluoromethyl)-2-ethylbutanoate
CID 118087278
tert-butyl 2-hydroxy-2-(hydroxymethyl)pentanoate
CID 150749024
tert-butyl 2-amino-2-methylbutanoate
CID 57065148
tert-butyl 2,2-difluoro-3-hydroxypentanoate
CID 58239498
3-O-tert-butyl 1-O-methyl (2R)-2-ethyl-2-fluoropropanedioate
CID 25265204
tert-butyl 2-ethyl-2,4-dimethylpentanoate
CID 90805514
tert-butyl 2-(chloromethyl)-2-methylbutanoate
CID 158378960
tert-butyl (2R)-2-(aminomethyl)-2-methylbutanoate
CID 124571858
3-amino-2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 151789983

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(difluoromethyl)-2-(hydroxymethyl)butanoate?
The IUPAC name of tert-butyl 2-(difluoromethyl)-2-(hydroxymethyl)butanoate (CID 134589151) is tert-butyl 2-(difluoromethyl)-2-(hydroxymethyl)butanoate.
What is the SMILES notation for tert-butyl 2-(difluoromethyl)-2-(hydroxymethyl)butanoate?
The canonical SMILES for tert-butyl 2-(difluoromethyl)-2-(hydroxymethyl)butanoate is CCC(CO)(C(=O)OC(C)(C)C)C(F)F.
What is the InChIKey of tert-butyl 2-(difluoromethyl)-2-(hydroxymethyl)butanoate?
The InChIKey is HGKWMZNHVDMLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F2O3/c1-5-10(6-13,7(11)12)8(14)15-9(2,3)4/h7,13H,5-6H2,1-4H3.
What are the key properties of tert-butyl 2-(difluoromethyl)-2-(hydroxymethyl)butanoate?
tert-butyl 2-(difluoromethyl)-2-(hydroxymethyl)butanoate has a molecular weight of 224.25 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(difluoromethyl)-2-(hydroxymethyl)butanoate is sourced from PubChem (CID 134589151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).