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

C11H8F6N2O4 — CID 14786036

IUPAC3,3,3-trifluoro-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
SMILESCC(O)(C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C11H8F6N2O4/c1-9(21,11(15,16)17)8(20)18-5-2-3-7(19(22)23)6(4-5)10(12,13)14/h2-4,21H,1H3,(H,18,20)
InChIKeyLWOSCRJYWZGEFP-UHFFFAOYSA-N
MW346.18 g/mol
LogP2.87
Rot. Bonds3

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

3,3,3-trifluoro-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide (PubChem CID 14786036) has the molecular formula C11H8F6N2O4 and a molecular weight of 346.18 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
PubChem CID14786036
Molecular FormulaC11H8F6N2O4
Molecular Weight346.18 g/mol
Exact Mass346.04
IUPAC Name3,3,3-trifluoro-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
SMILESCC(O)(C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C11H8F6N2O4/c1-9(21,11(15,16)17)8(20)18-5-2-3-7(19(22)23)6(4-5)10(12,13)14/h2-4,21H,1H3,(H,18,20)
InChIKeyLWOSCRJYWZGEFP-UHFFFAOYSA-N
XLogP2.87
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 52.87
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-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 3,3,3-trifluoro-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide (CID 14786036) is 3,3,3-trifluoro-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 3,3,3-trifluoro-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 3,3,3-trifluoro-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide is CC(O)(C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is LWOSCRJYWZGEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F6N2O4/c1-9(21,11(15,16)17)8(20)18-5-2-3-7(19(22)23)6(4-5)10(12,13)14/h2-4,21H,1H3,(H,18,20).
What are the key properties of 3,3,3-trifluoro-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
3,3,3-trifluoro-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 346.18 g/mol, XLogP of 2.87, 3 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-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 14786036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).