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

C9H11F7O3 — CID 155658123

IUPACethyl 4,5,5,5-tetrafluoro-2-hydroxy-2-methyl-4-(trifluoromethyl)pentanoate
SMILESCCOC(=O)C(C)(O)CC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H11F7O3/c1-3-19-5(17)6(2,18)4-7(10,8(11,12)13)9(14,15)16/h18H,3-4H2,1-2H3
InChIKeyVNAYYIMPDJNEBW-UHFFFAOYSA-N
MW300.17 g/mol
LogP2.52
Rot. Bonds4

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

ethyl 4,5,5,5-tetrafluoro-2-hydroxy-2-methyl-4-(trifluoromethyl)pentanoate (PubChem CID 155658123) has the molecular formula C9H11F7O3 and a molecular weight of 300.17 g/mol. Its IUPAC name is ethyl 4,5,5,5-tetrafluoro-2-hydroxy-2-methyl-4-(trifluoromethyl)pentanoate.

Molecular Properties

Compound Nameethyl 4,5,5,5-tetrafluoro-2-hydroxy-2-methyl-4-(trifluoromethyl)pentanoate
PubChem CID155658123
Molecular FormulaC9H11F7O3
Molecular Weight300.17 g/mol
Exact Mass300.06
IUPAC Nameethyl 4,5,5,5-tetrafluoro-2-hydroxy-2-methyl-4-(trifluoromethyl)pentanoate
SMILESCCOC(=O)C(C)(O)CC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H11F7O3/c1-3-19-5(17)6(2,18)4-7(10,8(11,12)13)9(14,15)16/h18H,3-4H2,1-2H3
InChIKeyVNAYYIMPDJNEBW-UHFFFAOYSA-N
XLogP2.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.17
LogP ≤ 52.52
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-methyl-4-(trifluoromethyl)pentanoate?
The IUPAC name of ethyl 4,5,5,5-tetrafluoro-2-hydroxy-2-methyl-4-(trifluoromethyl)pentanoate (CID 155658123) is ethyl 4,5,5,5-tetrafluoro-2-hydroxy-2-methyl-4-(trifluoromethyl)pentanoate.
What is the SMILES notation for ethyl 4,5,5,5-tetrafluoro-2-hydroxy-2-methyl-4-(trifluoromethyl)pentanoate?
The canonical SMILES for ethyl 4,5,5,5-tetrafluoro-2-hydroxy-2-methyl-4-(trifluoromethyl)pentanoate is CCOC(=O)C(C)(O)CC(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of ethyl 4,5,5,5-tetrafluoro-2-hydroxy-2-methyl-4-(trifluoromethyl)pentanoate?
The InChIKey is VNAYYIMPDJNEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F7O3/c1-3-19-5(17)6(2,18)4-7(10,8(11,12)13)9(14,15)16/h18H,3-4H2,1-2H3.
What are the key properties of ethyl 4,5,5,5-tetrafluoro-2-hydroxy-2-methyl-4-(trifluoromethyl)pentanoate?
ethyl 4,5,5,5-tetrafluoro-2-hydroxy-2-methyl-4-(trifluoromethyl)pentanoate has a molecular weight of 300.17 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 ethyl 4,5,5,5-tetrafluoro-2-hydroxy-2-methyl-4-(trifluoromethyl)pentanoate is sourced from PubChem (CID 155658123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).