N-(3-cyano-4-morpholin-4-ylphenyl)-2,2,2-trifluoro-N-methylacetamide

C14H14F3N3O2 — CID 91677372

IUPACN-(3-cyano-4-morpholin-4-ylphenyl)-2,2,2-trifluoro-N-methylacetamide
SMILESCN(C(=O)C(F)(F)F)c1ccc(N2CCOCC2)c(C#N)c1
InChIInChI=1S/C14H14F3N3O2/c1-19(13(21)14(15,16)17)11-2-3-12(10(8-11)9-18)20-4-6-22-7-5-20/h2-3,8H,4-7H2,1H3
InChIKeyDBCWGVYROIHRRF-UHFFFAOYSA-N
MW313.28 g/mol
LogP1.92
Rot. Bonds2

About N-(3-cyano-4-morpholin-4-ylphenyl)-2,2,2-trifluoro-N-methylacetamide

N-(3-cyano-4-morpholin-4-ylphenyl)-2,2,2-trifluoro-N-methylacetamide (PubChem CID 91677372) has the molecular formula C14H14F3N3O2 and a molecular weight of 313.28 g/mol. Its IUPAC name is N-(3-cyano-4-morpholin-4-ylphenyl)-2,2,2-trifluoro-N-methylacetamide.

Molecular Properties

Compound NameN-(3-cyano-4-morpholin-4-ylphenyl)-2,2,2-trifluoro-N-methylacetamide
PubChem CID91677372
Molecular FormulaC14H14F3N3O2
Molecular Weight313.28 g/mol
Exact Mass313.10
IUPAC NameN-(3-cyano-4-morpholin-4-ylphenyl)-2,2,2-trifluoro-N-methylacetamide
SMILESCN(C(=O)C(F)(F)F)c1ccc(N2CCOCC2)c(C#N)c1
InChIInChI=1S/C14H14F3N3O2/c1-19(13(21)14(15,16)17)11-2-3-12(10(8-11)9-18)20-4-6-22-7-5-20/h2-3,8H,4-7H2,1H3
InChIKeyDBCWGVYROIHRRF-UHFFFAOYSA-N
XLogP1.92
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4-morpholin-4-ylphenyl)-2,2,2-trifluoro-N-methylacetamide?
The IUPAC name of N-(3-cyano-4-morpholin-4-ylphenyl)-2,2,2-trifluoro-N-methylacetamide (CID 91677372) is N-(3-cyano-4-morpholin-4-ylphenyl)-2,2,2-trifluoro-N-methylacetamide.
What is the SMILES notation for N-(3-cyano-4-morpholin-4-ylphenyl)-2,2,2-trifluoro-N-methylacetamide?
The canonical SMILES for N-(3-cyano-4-morpholin-4-ylphenyl)-2,2,2-trifluoro-N-methylacetamide is CN(C(=O)C(F)(F)F)c1ccc(N2CCOCC2)c(C#N)c1.
What is the InChIKey of N-(3-cyano-4-morpholin-4-ylphenyl)-2,2,2-trifluoro-N-methylacetamide?
The InChIKey is DBCWGVYROIHRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O2/c1-19(13(21)14(15,16)17)11-2-3-12(10(8-11)9-18)20-4-6-22-7-5-20/h2-3,8H,4-7H2,1H3.
What are the key properties of N-(3-cyano-4-morpholin-4-ylphenyl)-2,2,2-trifluoro-N-methylacetamide?
N-(3-cyano-4-morpholin-4-ylphenyl)-2,2,2-trifluoro-N-methylacetamide has a molecular weight of 313.28 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4-morpholin-4-ylphenyl)-2,2,2-trifluoro-N-methylacetamide is sourced from PubChem (CID 91677372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).