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

C13H14F3NO5 — CID 178113746

IUPACpropyl 4,4,4-trifluoro-3-hydroxy-3-(4-nitrophenyl)butanoate
SMILESCCCOC(=O)CC(O)(c1ccc([N+](=O)[O-])cc1)C(F)(F)F
InChIInChI=1S/C13H14F3NO5/c1-2-7-22-11(18)8-12(19,13(14,15)16)9-3-5-10(6-4-9)17(20)21/h3-6,19H,2,7-8H2,1H3
InChIKeySJKXQNGVLRHSTB-UHFFFAOYSA-N
MW321.25 g/mol
LogP2.69
Rot. Bonds6

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

propyl 4,4,4-trifluoro-3-hydroxy-3-(4-nitrophenyl)butanoate (PubChem CID 178113746) has the molecular formula C13H14F3NO5 and a molecular weight of 321.25 g/mol. Its IUPAC name is propyl 4,4,4-trifluoro-3-hydroxy-3-(4-nitrophenyl)butanoate.

Molecular Properties

Compound Namepropyl 4,4,4-trifluoro-3-hydroxy-3-(4-nitrophenyl)butanoate
PubChem CID178113746
Molecular FormulaC13H14F3NO5
Molecular Weight321.25 g/mol
Exact Mass321.08
IUPAC Namepropyl 4,4,4-trifluoro-3-hydroxy-3-(4-nitrophenyl)butanoate
SMILESCCCOC(=O)CC(O)(c1ccc([N+](=O)[O-])cc1)C(F)(F)F
InChIInChI=1S/C13H14F3NO5/c1-2-7-22-11(18)8-12(19,13(14,15)16)9-3-5-10(6-4-9)17(20)21/h3-6,19H,2,7-8H2,1H3
InChIKeySJKXQNGVLRHSTB-UHFFFAOYSA-N
XLogP2.69
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.25
LogP ≤ 52.69
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 propyl 4,4,4-trifluoro-3-hydroxy-3-(4-nitrophenyl)butanoate?
The IUPAC name of propyl 4,4,4-trifluoro-3-hydroxy-3-(4-nitrophenyl)butanoate (CID 178113746) is propyl 4,4,4-trifluoro-3-hydroxy-3-(4-nitrophenyl)butanoate.
What is the SMILES notation for propyl 4,4,4-trifluoro-3-hydroxy-3-(4-nitrophenyl)butanoate?
The canonical SMILES for propyl 4,4,4-trifluoro-3-hydroxy-3-(4-nitrophenyl)butanoate is CCCOC(=O)CC(O)(c1ccc([N+](=O)[O-])cc1)C(F)(F)F.
What is the InChIKey of propyl 4,4,4-trifluoro-3-hydroxy-3-(4-nitrophenyl)butanoate?
The InChIKey is SJKXQNGVLRHSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO5/c1-2-7-22-11(18)8-12(19,13(14,15)16)9-3-5-10(6-4-9)17(20)21/h3-6,19H,2,7-8H2,1H3.
What are the key properties of propyl 4,4,4-trifluoro-3-hydroxy-3-(4-nitrophenyl)butanoate?
propyl 4,4,4-trifluoro-3-hydroxy-3-(4-nitrophenyl)butanoate has a molecular weight of 321.25 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4,4,4-trifluoro-3-hydroxy-3-(4-nitrophenyl)butanoate is sourced from PubChem (CID 178113746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).