tert-butyl 2-(difluoromethyl)-4,4,4-trifluoro-2-(hydroxymethyl)butanoate

C10H15F5O3 — CID 134589080

IUPACtert-butyl 2-(difluoromethyl)-4,4,4-trifluoro-2-(hydroxymethyl)butanoate
SMILESCC(C)(C)OC(=O)C(CO)(CC(F)(F)F)C(F)F
InChIInChI=1S/C10H15F5O3/c1-8(2,3)18-7(17)9(5-16,6(11)12)4-10(13,14)15/h6,16H,4-5H2,1-3H3
InChIKeyFADWRMWEEXRXIN-UHFFFAOYSA-N
MW278.22 g/mol
LogP2.52
Rot. Bonds4

About tert-butyl 2-(difluoromethyl)-4,4,4-trifluoro-2-(hydroxymethyl)butanoate

tert-butyl 2-(difluoromethyl)-4,4,4-trifluoro-2-(hydroxymethyl)butanoate (PubChem CID 134589080) has the molecular formula C10H15F5O3 and a molecular weight of 278.22 g/mol. Its IUPAC name is tert-butyl 2-(difluoromethyl)-4,4,4-trifluoro-2-(hydroxymethyl)butanoate.

Molecular Properties

Compound Nametert-butyl 2-(difluoromethyl)-4,4,4-trifluoro-2-(hydroxymethyl)butanoate
PubChem CID134589080
Molecular FormulaC10H15F5O3
Molecular Weight278.22 g/mol
Exact Mass278.09
IUPAC Nametert-butyl 2-(difluoromethyl)-4,4,4-trifluoro-2-(hydroxymethyl)butanoate
SMILESCC(C)(C)OC(=O)C(CO)(CC(F)(F)F)C(F)F
InChIInChI=1S/C10H15F5O3/c1-8(2,3)18-7(17)9(5-16,6(11)12)4-10(13,14)15/h6,16H,4-5H2,1-3H3
InChIKeyFADWRMWEEXRXIN-UHFFFAOYSA-N
XLogP2.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.22
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-(difluoromethyl)-2-(hydroxymethyl)butanoate
CID 134589151
tert-butyl 2-ethyl-4,4-dimethyl-2-propan-2-ylpentanoate
CID 123297352
tert-butyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 15613838
(2S)-2-amino-3-methylbutanoic acid;tert-butyl 2,2,2-trifluoroacetate
CID 175353458
tert-butyl 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate
CID 71672018
tert-butyl 4,4,5,5,5-pentafluoro-2-hydroxy-2-methylpentanoate
CID 162347615
tert-butyl 2,2-difluoro-3-hydroxypentanoate
CID 58239498
tert-butyl 2-(2,2,3,3-tetrafluoropropylamino)acetate
CID 106291499
tert-butyl 2-(chloroamino)-2-methylpropanoate
CID 88577457
tert-butyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate
CID 71673045
tert-butyl 2-hydroxy-2-(hydroxymethyl)pentanoate
CID 150749024
tert-butyl 2-ethyl-2-(methoxymethyl)-3-methylbutanoate
CID 23297145

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(difluoromethyl)-4,4,4-trifluoro-2-(hydroxymethyl)butanoate?
The IUPAC name of tert-butyl 2-(difluoromethyl)-4,4,4-trifluoro-2-(hydroxymethyl)butanoate (CID 134589080) is tert-butyl 2-(difluoromethyl)-4,4,4-trifluoro-2-(hydroxymethyl)butanoate.
What is the SMILES notation for tert-butyl 2-(difluoromethyl)-4,4,4-trifluoro-2-(hydroxymethyl)butanoate?
The canonical SMILES for tert-butyl 2-(difluoromethyl)-4,4,4-trifluoro-2-(hydroxymethyl)butanoate is CC(C)(C)OC(=O)C(CO)(CC(F)(F)F)C(F)F.
What is the InChIKey of tert-butyl 2-(difluoromethyl)-4,4,4-trifluoro-2-(hydroxymethyl)butanoate?
The InChIKey is FADWRMWEEXRXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F5O3/c1-8(2,3)18-7(17)9(5-16,6(11)12)4-10(13,14)15/h6,16H,4-5H2,1-3H3.
What are the key properties of tert-butyl 2-(difluoromethyl)-4,4,4-trifluoro-2-(hydroxymethyl)butanoate?
tert-butyl 2-(difluoromethyl)-4,4,4-trifluoro-2-(hydroxymethyl)butanoate has a molecular weight of 278.22 g/mol, XLogP of 2.52, 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)-4,4,4-trifluoro-2-(hydroxymethyl)butanoate is sourced from PubChem (CID 134589080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).