2-[hydroxy-[4-(trifluoromethyl)phenyl]methoxy]ethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate

C14H11F9O5 — CID 166910184

IUPAC2-[hydroxy-[4-(trifluoromethyl)phenyl]methoxy]ethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
SMILESO=C(OCCOC(O)c1ccc(C(F)(F)F)cc1)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H11F9O5/c15-12(16,17)8-3-1-7(2-4-8)9(24)27-5-6-28-10(25)11(26,13(18,19)20)14(21,22)23/h1-4,9,24,26H,5-6H2
InChIKeyKNLOPEZIWVDSBA-UHFFFAOYSA-N
MW430.22 g/mol
LogP3.11
Rot. Bonds6

About 2-[hydroxy-[4-(trifluoromethyl)phenyl]methoxy]ethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate

2-[hydroxy-[4-(trifluoromethyl)phenyl]methoxy]ethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate (PubChem CID 166910184) has the molecular formula C14H11F9O5 and a molecular weight of 430.22 g/mol. Its IUPAC name is 2-[hydroxy-[4-(trifluoromethyl)phenyl]methoxy]ethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate.

Molecular Properties

Compound Name2-[hydroxy-[4-(trifluoromethyl)phenyl]methoxy]ethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
PubChem CID166910184
Molecular FormulaC14H11F9O5
Molecular Weight430.22 g/mol
Exact Mass430.05
IUPAC Name2-[hydroxy-[4-(trifluoromethyl)phenyl]methoxy]ethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
SMILESO=C(OCCOC(O)c1ccc(C(F)(F)F)cc1)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H11F9O5/c15-12(16,17)8-3-1-7(2-4-8)9(24)27-5-6-28-10(25)11(26,13(18,19)20)14(21,22)23/h1-4,9,24,26H,5-6H2
InChIKeyKNLOPEZIWVDSBA-UHFFFAOYSA-N
XLogP3.11
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.22
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 4-(trifluoromethyl)benzoate
CID 166910194
(4-butan-2-ylphenyl)methyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
CID 20826531
2-amino-1-[4-(trifluoromethyl)phenyl]butan-1-ol
CID 43566144
2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl thiophene-3-carboxylate
CID 162508370
ethyl (3S)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate
CID 94425179
(1R)-1-[4-(trifluoromethyl)phenyl]propan-1-ol
CID 10192650
(2S)-2-amino-3,3-bis[4-(trifluoromethyl)phenyl]propanoic acid
CID 25107037
propan-2-yl 2-[4-(trifluoromethyl)phenyl]butanoate
CID 162537342
3,5-diamino-4-[4-(trifluoromethyl)phenyl]heptanedioic acid
CID 170872841
(2R)-2-amino-2-[4-(trifluoromethyl)phenyl]acetamide
CID 86315213
2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetyl chloride
CID 57421218
methyl 2-amino-3-[4-(trifluoromethyl)phenyl]butanoate
CID 90894430

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[4-(trifluoromethyl)phenyl]methoxy]ethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate?
The IUPAC name of 2-[hydroxy-[4-(trifluoromethyl)phenyl]methoxy]ethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate (CID 166910184) is 2-[hydroxy-[4-(trifluoromethyl)phenyl]methoxy]ethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate.
What is the SMILES notation for 2-[hydroxy-[4-(trifluoromethyl)phenyl]methoxy]ethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate?
The canonical SMILES for 2-[hydroxy-[4-(trifluoromethyl)phenyl]methoxy]ethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate is O=C(OCCOC(O)c1ccc(C(F)(F)F)cc1)C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[hydroxy-[4-(trifluoromethyl)phenyl]methoxy]ethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate?
The InChIKey is KNLOPEZIWVDSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F9O5/c15-12(16,17)8-3-1-7(2-4-8)9(24)27-5-6-28-10(25)11(26,13(18,19)20)14(21,22)23/h1-4,9,24,26H,5-6H2.
What are the key properties of 2-[hydroxy-[4-(trifluoromethyl)phenyl]methoxy]ethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate?
2-[hydroxy-[4-(trifluoromethyl)phenyl]methoxy]ethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate has a molecular weight of 430.22 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[4-(trifluoromethyl)phenyl]methoxy]ethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate is sourced from PubChem (CID 166910184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).