2-[3-cyano-4-(2,2,2-trifluoroethoxy)anilino]-N-(3-methoxyphenyl)acetamide

C18H16F3N3O3 — CID 55898468

IUPAC2-[3-cyano-4-(2,2,2-trifluoroethoxy)anilino]-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)CNc2ccc(OCC(F)(F)F)c(C#N)c2)c1
InChIInChI=1S/C18H16F3N3O3/c1-26-15-4-2-3-14(8-15)24-17(25)10-23-13-5-6-16(12(7-13)9-22)27-11-18(19,20)21/h2-8,23H,10-11H2,1H3,(H,24,25)
InChIKeyBVOFFKIPWIZUFG-UHFFFAOYSA-N
MW379.34 g/mol
LogP3.56
Rot. Bonds7

About 2-[3-cyano-4-(2,2,2-trifluoroethoxy)anilino]-N-(3-methoxyphenyl)acetamide

2-[3-cyano-4-(2,2,2-trifluoroethoxy)anilino]-N-(3-methoxyphenyl)acetamide (PubChem CID 55898468) has the molecular formula C18H16F3N3O3 and a molecular weight of 379.34 g/mol. Its IUPAC name is 2-[3-cyano-4-(2,2,2-trifluoroethoxy)anilino]-N-(3-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[3-cyano-4-(2,2,2-trifluoroethoxy)anilino]-N-(3-methoxyphenyl)acetamide
PubChem CID55898468
Molecular FormulaC18H16F3N3O3
Molecular Weight379.34 g/mol
Exact Mass379.11
IUPAC Name2-[3-cyano-4-(2,2,2-trifluoroethoxy)anilino]-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)CNc2ccc(OCC(F)(F)F)c(C#N)c2)c1
InChIInChI=1S/C18H16F3N3O3/c1-26-15-4-2-3-14(8-15)24-17(25)10-23-13-5-6-16(12(7-13)9-22)27-11-18(19,20)21/h2-8,23H,10-11H2,1H3,(H,24,25)
InChIKeyBVOFFKIPWIZUFG-UHFFFAOYSA-N
XLogP3.56
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-(2,2,2-trifluoroethoxy)anilino]-N-(3-methoxyphenyl)acetamide?
The IUPAC name of 2-[3-cyano-4-(2,2,2-trifluoroethoxy)anilino]-N-(3-methoxyphenyl)acetamide (CID 55898468) is 2-[3-cyano-4-(2,2,2-trifluoroethoxy)anilino]-N-(3-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[3-cyano-4-(2,2,2-trifluoroethoxy)anilino]-N-(3-methoxyphenyl)acetamide?
The canonical SMILES for 2-[3-cyano-4-(2,2,2-trifluoroethoxy)anilino]-N-(3-methoxyphenyl)acetamide is COc1cccc(NC(=O)CNc2ccc(OCC(F)(F)F)c(C#N)c2)c1.
What is the InChIKey of 2-[3-cyano-4-(2,2,2-trifluoroethoxy)anilino]-N-(3-methoxyphenyl)acetamide?
The InChIKey is BVOFFKIPWIZUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O3/c1-26-15-4-2-3-14(8-15)24-17(25)10-23-13-5-6-16(12(7-13)9-22)27-11-18(19,20)21/h2-8,23H,10-11H2,1H3,(H,24,25).
What are the key properties of 2-[3-cyano-4-(2,2,2-trifluoroethoxy)anilino]-N-(3-methoxyphenyl)acetamide?
2-[3-cyano-4-(2,2,2-trifluoroethoxy)anilino]-N-(3-methoxyphenyl)acetamide has a molecular weight of 379.34 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-(2,2,2-trifluoroethoxy)anilino]-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 55898468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).