N-(2-hydroxy-4-methylphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide

C16H14F3N3O4 — CID 4793829

IUPACN-(2-hydroxy-4-methylphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide
SMILESCc1ccc(NC(=O)CNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(O)c1
InChIInChI=1S/C16H14F3N3O4/c1-9-2-4-12(14(23)6-9)21-15(24)8-20-11-5-3-10(16(17,18)19)7-13(11)22(25)26/h2-7,20,23H,8H2,1H3,(H,21,24)
InChIKeyQQDLCBPBRUSTEV-UHFFFAOYSA-N
MW369.30 g/mol
LogP3.68
Rot. Bonds5

About N-(2-hydroxy-4-methylphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide

N-(2-hydroxy-4-methylphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide (PubChem CID 4793829) has the molecular formula C16H14F3N3O4 and a molecular weight of 369.30 g/mol. Its IUPAC name is N-(2-hydroxy-4-methylphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide.

Molecular Properties

Compound NameN-(2-hydroxy-4-methylphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide
PubChem CID4793829
Molecular FormulaC16H14F3N3O4
Molecular Weight369.30 g/mol
Exact Mass369.09
IUPAC NameN-(2-hydroxy-4-methylphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide
SMILESCc1ccc(NC(=O)CNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(O)c1
InChIInChI=1S/C16H14F3N3O4/c1-9-2-4-12(14(23)6-9)21-15(24)8-20-11-5-3-10(16(17,18)19)7-13(11)22(25)26/h2-7,20,23H,8H2,1H3,(H,21,24)
InChIKeyQQDLCBPBRUSTEV-UHFFFAOYSA-N
XLogP3.68
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.30
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'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-hydroxy-4-methylphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide?
The IUPAC name of N-(2-hydroxy-4-methylphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide (CID 4793829) is N-(2-hydroxy-4-methylphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide.
What is the SMILES notation for N-(2-hydroxy-4-methylphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide?
The canonical SMILES for N-(2-hydroxy-4-methylphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide is Cc1ccc(NC(=O)CNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(O)c1.
What is the InChIKey of N-(2-hydroxy-4-methylphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide?
The InChIKey is QQDLCBPBRUSTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O4/c1-9-2-4-12(14(23)6-9)21-15(24)8-20-11-5-3-10(16(17,18)19)7-13(11)22(25)26/h2-7,20,23H,8H2,1H3,(H,21,24).
What are the key properties of N-(2-hydroxy-4-methylphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide?
N-(2-hydroxy-4-methylphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide has a molecular weight of 369.30 g/mol, XLogP of 3.68, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-4-methylphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide is sourced from PubChem (CID 4793829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).