2-ethyl-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide

C13H15F3N2O4 — CID 19603160

IUPAC2-ethyl-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide
SMILESCCC(O)(CC)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C13H15F3N2O4/c1-3-12(20,4-2)11(19)17-8-5-6-10(18(21)22)9(7-8)13(14,15)16/h5-7,20H,3-4H2,1-2H3,(H,17,19)
InChIKeyDKOYUUQGTGZTNQ-UHFFFAOYSA-N
MW320.27 g/mol
LogP3.10
Rot. Bonds5

About 2-ethyl-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide

2-ethyl-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide (PubChem CID 19603160) has the molecular formula C13H15F3N2O4 and a molecular weight of 320.27 g/mol. Its IUPAC name is 2-ethyl-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

Compound Name2-ethyl-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide
PubChem CID19603160
Molecular FormulaC13H15F3N2O4
Molecular Weight320.27 g/mol
Exact Mass320.10
IUPAC Name2-ethyl-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide
SMILESCCC(O)(CC)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C13H15F3N2O4/c1-3-12(20,4-2)11(19)17-8-5-6-10(18(21)22)9(7-8)13(14,15)16/h5-7,20H,3-4H2,1-2H3,(H,17,19)
InChIKeyDKOYUUQGTGZTNQ-UHFFFAOYSA-N
XLogP3.10
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-ethyl-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide?
The IUPAC name of 2-ethyl-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide (CID 19603160) is 2-ethyl-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide.
What is the SMILES notation for 2-ethyl-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide?
The canonical SMILES for 2-ethyl-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide is CCC(O)(CC)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1.
What is the InChIKey of 2-ethyl-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide?
The InChIKey is DKOYUUQGTGZTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O4/c1-3-12(20,4-2)11(19)17-8-5-6-10(18(21)22)9(7-8)13(14,15)16/h5-7,20H,3-4H2,1-2H3,(H,17,19).
What are the key properties of 2-ethyl-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide?
2-ethyl-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide has a molecular weight of 320.27 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 19603160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).