ethyl 2-hydroxy-2-(trifluoromethyl)pentanoate

C8H13F3O3 — CID 154172406

IUPACethyl 2-hydroxy-2-(trifluoromethyl)pentanoate
SMILESCCCC(O)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C8H13F3O3/c1-3-5-7(13,8(9,10)11)6(12)14-4-2/h13H,3-5H2,1-2H3
InChIKeyKMJDNKBGPLGHSX-UHFFFAOYSA-N
MW214.18 g/mol
LogP1.64
Rot. Bonds4

About ethyl 2-hydroxy-2-(trifluoromethyl)pentanoate

ethyl 2-hydroxy-2-(trifluoromethyl)pentanoate (PubChem CID 154172406) has the molecular formula C8H13F3O3 and a molecular weight of 214.18 g/mol. Its IUPAC name is ethyl 2-hydroxy-2-(trifluoromethyl)pentanoate.

Molecular Properties

Compound Nameethyl 2-hydroxy-2-(trifluoromethyl)pentanoate
PubChem CID154172406
Molecular FormulaC8H13F3O3
Molecular Weight214.18 g/mol
Exact Mass214.08
IUPAC Nameethyl 2-hydroxy-2-(trifluoromethyl)pentanoate
SMILESCCCC(O)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C8H13F3O3/c1-3-5-7(13,8(9,10)11)6(12)14-4-2/h13H,3-5H2,1-2H3
InChIKeyKMJDNKBGPLGHSX-UHFFFAOYSA-N
XLogP1.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.18
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-2-(trifluoromethyl)pentanoate?
The IUPAC name of ethyl 2-hydroxy-2-(trifluoromethyl)pentanoate (CID 154172406) is ethyl 2-hydroxy-2-(trifluoromethyl)pentanoate.
What is the SMILES notation for ethyl 2-hydroxy-2-(trifluoromethyl)pentanoate?
The canonical SMILES for ethyl 2-hydroxy-2-(trifluoromethyl)pentanoate is CCCC(O)(C(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl 2-hydroxy-2-(trifluoromethyl)pentanoate?
The InChIKey is KMJDNKBGPLGHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O3/c1-3-5-7(13,8(9,10)11)6(12)14-4-2/h13H,3-5H2,1-2H3.
What are the key properties of ethyl 2-hydroxy-2-(trifluoromethyl)pentanoate?
ethyl 2-hydroxy-2-(trifluoromethyl)pentanoate has a molecular weight of 214.18 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-2-(trifluoromethyl)pentanoate is sourced from PubChem (CID 154172406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).