tert-butyl 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methyl-2-(trifluoromethyl)butanoate

C19H21F9O3 — CID 20751089

IUPACtert-butyl 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methyl-2-(trifluoromethyl)butanoate
SMILESCC(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C(C)(C(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C19H21F9O3/c1-10(15(5,17(20,21)22)13(29)31-14(2,3)4)11-6-8-12(9-7-11)16(30,18(23,24)25)19(26,27)28/h6-10,30H,1-5H3
InChIKeyHWLGLEBLOUGHRP-UHFFFAOYSA-N
MW468.36 g/mol
LogP6.01
Rot. Bonds4

About tert-butyl 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methyl-2-(trifluoromethyl)butanoate

tert-butyl 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 20751089) has the molecular formula C19H21F9O3 and a molecular weight of 468.36 g/mol. Its IUPAC name is tert-butyl 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Nametert-butyl 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methyl-2-(trifluoromethyl)butanoate
PubChem CID20751089
Molecular FormulaC19H21F9O3
Molecular Weight468.36 g/mol
Exact Mass468.13
IUPAC Nametert-butyl 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methyl-2-(trifluoromethyl)butanoate
SMILESCC(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C(C)(C(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C19H21F9O3/c1-10(15(5,17(20,21)22)13(29)31-14(2,3)4)11-6-8-12(9-7-11)16(30,18(23,24)25)19(26,27)28/h6-10,30H,1-5H3
InChIKeyHWLGLEBLOUGHRP-UHFFFAOYSA-N
XLogP6.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.36
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of tert-butyl 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methyl-2-(trifluoromethyl)butanoate (CID 20751089) is tert-butyl 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for tert-butyl 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for tert-butyl 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methyl-2-(trifluoromethyl)butanoate is CC(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C(C)(C(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of tert-butyl 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is HWLGLEBLOUGHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F9O3/c1-10(15(5,17(20,21)22)13(29)31-14(2,3)4)11-6-8-12(9-7-11)16(30,18(23,24)25)19(26,27)28/h6-10,30H,1-5H3.
What are the key properties of tert-butyl 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methyl-2-(trifluoromethyl)butanoate?
tert-butyl 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 468.36 g/mol, XLogP of 6.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 20751089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).