3,3,3-trifluoro-2-[(4-fluorophenyl)methyl]-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide

C17H11F7N2O4 — CID 10433347

IUPAC3,3,3-trifluoro-2-[(4-fluorophenyl)methyl]-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
SMILESO=C(Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)C(O)(Cc1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C17H11F7N2O4/c18-10-3-1-9(2-4-10)8-15(28,17(22,23)24)14(27)25-11-5-6-13(26(29)30)12(7-11)16(19,20)21/h1-7,28H,8H2,(H,25,27)
InChIKeyVQZKQBRCGCKYHR-UHFFFAOYSA-N
MW440.27 g/mol
LogP4.23
Rot. Bonds5

About 3,3,3-trifluoro-2-[(4-fluorophenyl)methyl]-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide

3,3,3-trifluoro-2-[(4-fluorophenyl)methyl]-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide (PubChem CID 10433347) has the molecular formula C17H11F7N2O4 and a molecular weight of 440.27 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(4-fluorophenyl)methyl]-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(4-fluorophenyl)methyl]-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
PubChem CID10433347
Molecular FormulaC17H11F7N2O4
Molecular Weight440.27 g/mol
Exact Mass440.06
IUPAC Name3,3,3-trifluoro-2-[(4-fluorophenyl)methyl]-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
SMILESO=C(Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)C(O)(Cc1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C17H11F7N2O4/c18-10-3-1-9(2-4-10)8-15(28,17(22,23)24)14(27)25-11-5-6-13(26(29)30)12(7-11)16(19,20)21/h1-7,28H,8H2,(H,25,27)
InChIKeyVQZKQBRCGCKYHR-UHFFFAOYSA-N
XLogP4.23
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.27
LogP ≤ 54.23
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 3,3,3-trifluoro-2-[(4-fluorophenyl)methyl]-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 3,3,3-trifluoro-2-[(4-fluorophenyl)methyl]-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide (CID 10433347) is 3,3,3-trifluoro-2-[(4-fluorophenyl)methyl]-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 3,3,3-trifluoro-2-[(4-fluorophenyl)methyl]-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 3,3,3-trifluoro-2-[(4-fluorophenyl)methyl]-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide is O=C(Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)C(O)(Cc1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(4-fluorophenyl)methyl]-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is VQZKQBRCGCKYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F7N2O4/c18-10-3-1-9(2-4-10)8-15(28,17(22,23)24)14(27)25-11-5-6-13(26(29)30)12(7-11)16(19,20)21/h1-7,28H,8H2,(H,25,27).
What are the key properties of 3,3,3-trifluoro-2-[(4-fluorophenyl)methyl]-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
3,3,3-trifluoro-2-[(4-fluorophenyl)methyl]-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 440.27 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(4-fluorophenyl)methyl]-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 10433347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).