N-[2-nitro-4-[4-(trifluoromethyl)phenoxy]phenyl]acetamide

C15H11F3N2O4 — CID 541031

IUPACN-[2-nitro-4-[4-(trifluoromethyl)phenoxy]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H11F3N2O4/c1-9(21)19-13-7-6-12(8-14(13)20(22)23)24-11-4-2-10(3-5-11)15(16,17)18/h2-8H,1H3,(H,19,21)
InChIKeyYAJWQPNPJQDCAC-UHFFFAOYSA-N
MW340.26 g/mol
LogP4.36
Rot. Bonds4

About N-[2-nitro-4-[4-(trifluoromethyl)phenoxy]phenyl]acetamide

N-[2-nitro-4-[4-(trifluoromethyl)phenoxy]phenyl]acetamide (PubChem CID 541031) has the molecular formula C15H11F3N2O4 and a molecular weight of 340.26 g/mol. Its IUPAC name is N-[2-nitro-4-[4-(trifluoromethyl)phenoxy]phenyl]acetamide.

Molecular Properties

Compound NameN-[2-nitro-4-[4-(trifluoromethyl)phenoxy]phenyl]acetamide
PubChem CID541031
Molecular FormulaC15H11F3N2O4
Molecular Weight340.26 g/mol
Exact Mass340.07
IUPAC NameN-[2-nitro-4-[4-(trifluoromethyl)phenoxy]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H11F3N2O4/c1-9(21)19-13-7-6-12(8-14(13)20(22)23)24-11-4-2-10(3-5-11)15(16,17)18/h2-8H,1H3,(H,19,21)
InChIKeyYAJWQPNPJQDCAC-UHFFFAOYSA-N
XLogP4.36
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 54.36
H-Bond Donors ≤ 51
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 N-[2-nitro-4-[4-(trifluoromethyl)phenoxy]phenyl]acetamide?
The IUPAC name of N-[2-nitro-4-[4-(trifluoromethyl)phenoxy]phenyl]acetamide (CID 541031) is N-[2-nitro-4-[4-(trifluoromethyl)phenoxy]phenyl]acetamide.
What is the SMILES notation for N-[2-nitro-4-[4-(trifluoromethyl)phenoxy]phenyl]acetamide?
The canonical SMILES for N-[2-nitro-4-[4-(trifluoromethyl)phenoxy]phenyl]acetamide is CC(=O)Nc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-nitro-4-[4-(trifluoromethyl)phenoxy]phenyl]acetamide?
The InChIKey is YAJWQPNPJQDCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O4/c1-9(21)19-13-7-6-12(8-14(13)20(22)23)24-11-4-2-10(3-5-11)15(16,17)18/h2-8H,1H3,(H,19,21).
What are the key properties of N-[2-nitro-4-[4-(trifluoromethyl)phenoxy]phenyl]acetamide?
N-[2-nitro-4-[4-(trifluoromethyl)phenoxy]phenyl]acetamide has a molecular weight of 340.26 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-nitro-4-[4-(trifluoromethyl)phenoxy]phenyl]acetamide is sourced from PubChem (CID 541031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).