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

C17H12F6N2O4 — CID 10320036

IUPAC2-benzyl-3,3,3-trifluoro-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
SMILESO=C(Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)C(O)(Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C17H12F6N2O4/c18-16(19,20)12-8-11(6-7-13(12)25(28)29)24-14(26)15(27,17(21,22)23)9-10-4-2-1-3-5-10/h1-8,27H,9H2,(H,24,26)
InChIKeyMBCSIHVHJIUKNO-UHFFFAOYSA-N
MW422.28 g/mol
LogP4.09
Rot. Bonds5

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

2-benzyl-3,3,3-trifluoro-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide (PubChem CID 10320036) has the molecular formula C17H12F6N2O4 and a molecular weight of 422.28 g/mol. Its IUPAC name is 2-benzyl-3,3,3-trifluoro-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name2-benzyl-3,3,3-trifluoro-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
PubChem CID10320036
Molecular FormulaC17H12F6N2O4
Molecular Weight422.28 g/mol
Exact Mass422.07
IUPAC Name2-benzyl-3,3,3-trifluoro-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
SMILESO=C(Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)C(O)(Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C17H12F6N2O4/c18-16(19,20)12-8-11(6-7-13(12)25(28)29)24-14(26)15(27,17(21,22)23)9-10-4-2-1-3-5-10/h1-8,27H,9H2,(H,24,26)
InChIKeyMBCSIHVHJIUKNO-UHFFFAOYSA-N
XLogP4.09
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.28
LogP ≤ 54.09
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-benzyl-3,3,3-trifluoro-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 2-benzyl-3,3,3-trifluoro-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide (CID 10320036) is 2-benzyl-3,3,3-trifluoro-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 2-benzyl-3,3,3-trifluoro-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 2-benzyl-3,3,3-trifluoro-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide is O=C(Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)C(O)(Cc1ccccc1)C(F)(F)F.
What is the InChIKey of 2-benzyl-3,3,3-trifluoro-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is MBCSIHVHJIUKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F6N2O4/c18-16(19,20)12-8-11(6-7-13(12)25(28)29)24-14(26)15(27,17(21,22)23)9-10-4-2-1-3-5-10/h1-8,27H,9H2,(H,24,26).
What are the key properties of 2-benzyl-3,3,3-trifluoro-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
2-benzyl-3,3,3-trifluoro-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 422.28 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3,3,3-trifluoro-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 10320036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).