ethyl 4,5,5,5-tetrafluoro-2-hydroxy-2-(2-phenylethyl)-4-(trifluoromethyl)pentanoate

C16H17F7O3 — CID 162348237

IUPACethyl 4,5,5,5-tetrafluoro-2-hydroxy-2-(2-phenylethyl)-4-(trifluoromethyl)pentanoate
SMILESCCOC(=O)C(O)(CCc1ccccc1)CC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H17F7O3/c1-2-26-12(24)13(25,9-8-11-6-4-3-5-7-11)10-14(17,15(18,19)20)16(21,22)23/h3-7,25H,2,8-10H2,1H3
InChIKeyIQHCGKACTHAXEE-UHFFFAOYSA-N
MW390.30 g/mol
LogP4.14
Rot. Bonds7

About ethyl 4,5,5,5-tetrafluoro-2-hydroxy-2-(2-phenylethyl)-4-(trifluoromethyl)pentanoate

ethyl 4,5,5,5-tetrafluoro-2-hydroxy-2-(2-phenylethyl)-4-(trifluoromethyl)pentanoate (PubChem CID 162348237) has the molecular formula C16H17F7O3 and a molecular weight of 390.30 g/mol. Its IUPAC name is ethyl 4,5,5,5-tetrafluoro-2-hydroxy-2-(2-phenylethyl)-4-(trifluoromethyl)pentanoate.

Molecular Properties

Compound Nameethyl 4,5,5,5-tetrafluoro-2-hydroxy-2-(2-phenylethyl)-4-(trifluoromethyl)pentanoate
PubChem CID162348237
Molecular FormulaC16H17F7O3
Molecular Weight390.30 g/mol
Exact Mass390.11
IUPAC Nameethyl 4,5,5,5-tetrafluoro-2-hydroxy-2-(2-phenylethyl)-4-(trifluoromethyl)pentanoate
SMILESCCOC(=O)C(O)(CCc1ccccc1)CC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H17F7O3/c1-2-26-12(24)13(25,9-8-11-6-4-3-5-7-11)10-14(17,15(18,19)20)16(21,22)23/h3-7,25H,2,8-10H2,1H3
InChIKeyIQHCGKACTHAXEE-UHFFFAOYSA-N
XLogP4.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.30
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,5,5,5-tetrafluoro-2-hydroxy-2-(2-phenylethyl)-4-(trifluoromethyl)pentanoate?
The IUPAC name of ethyl 4,5,5,5-tetrafluoro-2-hydroxy-2-(2-phenylethyl)-4-(trifluoromethyl)pentanoate (CID 162348237) is ethyl 4,5,5,5-tetrafluoro-2-hydroxy-2-(2-phenylethyl)-4-(trifluoromethyl)pentanoate.
What is the SMILES notation for ethyl 4,5,5,5-tetrafluoro-2-hydroxy-2-(2-phenylethyl)-4-(trifluoromethyl)pentanoate?
The canonical SMILES for ethyl 4,5,5,5-tetrafluoro-2-hydroxy-2-(2-phenylethyl)-4-(trifluoromethyl)pentanoate is CCOC(=O)C(O)(CCc1ccccc1)CC(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of ethyl 4,5,5,5-tetrafluoro-2-hydroxy-2-(2-phenylethyl)-4-(trifluoromethyl)pentanoate?
The InChIKey is IQHCGKACTHAXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F7O3/c1-2-26-12(24)13(25,9-8-11-6-4-3-5-7-11)10-14(17,15(18,19)20)16(21,22)23/h3-7,25H,2,8-10H2,1H3.
What are the key properties of ethyl 4,5,5,5-tetrafluoro-2-hydroxy-2-(2-phenylethyl)-4-(trifluoromethyl)pentanoate?
ethyl 4,5,5,5-tetrafluoro-2-hydroxy-2-(2-phenylethyl)-4-(trifluoromethyl)pentanoate has a molecular weight of 390.30 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5,5,5-tetrafluoro-2-hydroxy-2-(2-phenylethyl)-4-(trifluoromethyl)pentanoate is sourced from PubChem (CID 162348237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).