ethyl 4-[4,5,5,5-tetrafluoro-2-hydroxy-4-(trifluoromethyl)pentan-2-yl]benzoate

C15H15F7O3 — CID 156764727

IUPACethyl 4-[4,5,5,5-tetrafluoro-2-hydroxy-4-(trifluoromethyl)pentan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(C(C)(O)CC(F)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C15H15F7O3/c1-3-25-11(23)9-4-6-10(7-5-9)12(2,24)8-13(16,14(17,18)19)15(20,21)22/h4-7,24H,3,8H2,1-2H3
InChIKeyNFZVPLHVTQGTTF-UHFFFAOYSA-N
MW376.27 g/mol
LogP4.29
Rot. Bonds5

About ethyl 4-[4,5,5,5-tetrafluoro-2-hydroxy-4-(trifluoromethyl)pentan-2-yl]benzoate

ethyl 4-[4,5,5,5-tetrafluoro-2-hydroxy-4-(trifluoromethyl)pentan-2-yl]benzoate (PubChem CID 156764727) has the molecular formula C15H15F7O3 and a molecular weight of 376.27 g/mol. Its IUPAC name is ethyl 4-[4,5,5,5-tetrafluoro-2-hydroxy-4-(trifluoromethyl)pentan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4,5,5,5-tetrafluoro-2-hydroxy-4-(trifluoromethyl)pentan-2-yl]benzoate
PubChem CID156764727
Molecular FormulaC15H15F7O3
Molecular Weight376.27 g/mol
Exact Mass376.09
IUPAC Nameethyl 4-[4,5,5,5-tetrafluoro-2-hydroxy-4-(trifluoromethyl)pentan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(C(C)(O)CC(F)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C15H15F7O3/c1-3-25-11(23)9-4-6-10(7-5-9)12(2,24)8-13(16,14(17,18)19)15(20,21)22/h4-7,24H,3,8H2,1-2H3
InChIKeyNFZVPLHVTQGTTF-UHFFFAOYSA-N
XLogP4.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.27
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 4-[4,5,5,5-tetrafluoro-2-hydroxy-4-(trifluoromethyl)pentan-2-yl]benzoate with MolForge

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Related Compounds

ethyl 4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)benzoate
CID 102390043
ethyl 4-(1,1-dihydroxypropyl)benzoate
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ethyl 4-(2-methoxypropan-2-yl)benzoate
CID 140896338
ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate
CID 118033133
ethyl 4-(1,1,1,3,3-pentafluoro-2-hydroxy-4-oxo-4-phenylbutan-2-yl)benzoate
CID 71505976
ethyl 4-(4,4-difluoropentanoyl)benzoate
CID 175280230
tert-butyl 4-(2-ethoxy-1,1-difluoro-2-oxoethyl)benzoate
CID 162398541
1,1,1,2,2,3,3,4,4,4-decafluorobutane;ethyl benzoate
CID 175158553
ethyl 4-(1-bromo-1,2,2,2-tetrafluoroethoxy)benzoate
CID 154730109
ethyl 4-[cyclobutyl(difluoro)methyl]benzoate
CID 69437235
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-aminobenzoate;2,2,2-trifluoroethanol
CID 158787632

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4,5,5,5-tetrafluoro-2-hydroxy-4-(trifluoromethyl)pentan-2-yl]benzoate?
The IUPAC name of ethyl 4-[4,5,5,5-tetrafluoro-2-hydroxy-4-(trifluoromethyl)pentan-2-yl]benzoate (CID 156764727) is ethyl 4-[4,5,5,5-tetrafluoro-2-hydroxy-4-(trifluoromethyl)pentan-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[4,5,5,5-tetrafluoro-2-hydroxy-4-(trifluoromethyl)pentan-2-yl]benzoate?
The canonical SMILES for ethyl 4-[4,5,5,5-tetrafluoro-2-hydroxy-4-(trifluoromethyl)pentan-2-yl]benzoate is CCOC(=O)c1ccc(C(C)(O)CC(F)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of ethyl 4-[4,5,5,5-tetrafluoro-2-hydroxy-4-(trifluoromethyl)pentan-2-yl]benzoate?
The InChIKey is NFZVPLHVTQGTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F7O3/c1-3-25-11(23)9-4-6-10(7-5-9)12(2,24)8-13(16,14(17,18)19)15(20,21)22/h4-7,24H,3,8H2,1-2H3.
What are the key properties of ethyl 4-[4,5,5,5-tetrafluoro-2-hydroxy-4-(trifluoromethyl)pentan-2-yl]benzoate?
ethyl 4-[4,5,5,5-tetrafluoro-2-hydroxy-4-(trifluoromethyl)pentan-2-yl]benzoate has a molecular weight of 376.27 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4,5,5,5-tetrafluoro-2-hydroxy-4-(trifluoromethyl)pentan-2-yl]benzoate is sourced from PubChem (CID 156764727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).