ethyl 4,4,4-trifluoro-3-hydroxy-3-(4-nitrophenyl)butanoate

C12H12F3NO5 — CID 178113434

IUPACethyl 4,4,4-trifluoro-3-hydroxy-3-(4-nitrophenyl)butanoate
SMILESCCOC(=O)CC(O)(c1ccc([N+](=O)[O-])cc1)C(F)(F)F
InChIInChI=1S/C12H12F3NO5/c1-2-21-10(17)7-11(18,12(13,14)15)8-3-5-9(6-4-8)16(19)20/h3-6,18H,2,7H2,1H3
InChIKeyHJVPAEXZLDUFSN-UHFFFAOYSA-N
MW307.22 g/mol
LogP2.30
Rot. Bonds5

About ethyl 4,4,4-trifluoro-3-hydroxy-3-(4-nitrophenyl)butanoate

ethyl 4,4,4-trifluoro-3-hydroxy-3-(4-nitrophenyl)butanoate (PubChem CID 178113434) has the molecular formula C12H12F3NO5 and a molecular weight of 307.22 g/mol. Its IUPAC name is ethyl 4,4,4-trifluoro-3-hydroxy-3-(4-nitrophenyl)butanoate.

Molecular Properties

Compound Nameethyl 4,4,4-trifluoro-3-hydroxy-3-(4-nitrophenyl)butanoate
PubChem CID178113434
Molecular FormulaC12H12F3NO5
Molecular Weight307.22 g/mol
Exact Mass307.07
IUPAC Nameethyl 4,4,4-trifluoro-3-hydroxy-3-(4-nitrophenyl)butanoate
SMILESCCOC(=O)CC(O)(c1ccc([N+](=O)[O-])cc1)C(F)(F)F
InChIInChI=1S/C12H12F3NO5/c1-2-21-10(17)7-11(18,12(13,14)15)8-3-5-9(6-4-8)16(19)20/h3-6,18H,2,7H2,1H3
InChIKeyHJVPAEXZLDUFSN-UHFFFAOYSA-N
XLogP2.30
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.22
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,4,4-trifluoro-3-hydroxy-3-(4-nitrophenyl)butanoate?
The IUPAC name of ethyl 4,4,4-trifluoro-3-hydroxy-3-(4-nitrophenyl)butanoate (CID 178113434) is ethyl 4,4,4-trifluoro-3-hydroxy-3-(4-nitrophenyl)butanoate.
What is the SMILES notation for ethyl 4,4,4-trifluoro-3-hydroxy-3-(4-nitrophenyl)butanoate?
The canonical SMILES for ethyl 4,4,4-trifluoro-3-hydroxy-3-(4-nitrophenyl)butanoate is CCOC(=O)CC(O)(c1ccc([N+](=O)[O-])cc1)C(F)(F)F.
What is the InChIKey of ethyl 4,4,4-trifluoro-3-hydroxy-3-(4-nitrophenyl)butanoate?
The InChIKey is HJVPAEXZLDUFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO5/c1-2-21-10(17)7-11(18,12(13,14)15)8-3-5-9(6-4-8)16(19)20/h3-6,18H,2,7H2,1H3.
What are the key properties of ethyl 4,4,4-trifluoro-3-hydroxy-3-(4-nitrophenyl)butanoate?
ethyl 4,4,4-trifluoro-3-hydroxy-3-(4-nitrophenyl)butanoate has a molecular weight of 307.22 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,4-trifluoro-3-hydroxy-3-(4-nitrophenyl)butanoate is sourced from PubChem (CID 178113434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).