2-[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]-5-(trifluoromethyl)benzonitrile

C20H20F3N3O — CID 133373169

IUPAC2-[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]-5-(trifluoromethyl)benzonitrile
SMILESCN(Cc1ccc(N2CCOCC2)cc1)c1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C20H20F3N3O/c1-25(19-7-4-17(20(21,22)23)12-16(19)13-24)14-15-2-5-18(6-3-15)26-8-10-27-11-9-26/h2-7,12H,8-11,14H2,1H3
InChIKeyDQDZUAZVDVAHRF-UHFFFAOYSA-N
MW375.39 g/mol
LogP4.05
Rot. Bonds4

About 2-[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]-5-(trifluoromethyl)benzonitrile

2-[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]-5-(trifluoromethyl)benzonitrile (PubChem CID 133373169) has the molecular formula C20H20F3N3O and a molecular weight of 375.39 g/mol. Its IUPAC name is 2-[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]-5-(trifluoromethyl)benzonitrile
PubChem CID133373169
Molecular FormulaC20H20F3N3O
Molecular Weight375.39 g/mol
Exact Mass375.16
IUPAC Name2-[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]-5-(trifluoromethyl)benzonitrile
SMILESCN(Cc1ccc(N2CCOCC2)cc1)c1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C20H20F3N3O/c1-25(19-7-4-17(20(21,22)23)12-16(19)13-24)14-15-2-5-18(6-3-15)26-8-10-27-11-9-26/h2-7,12H,8-11,14H2,1H3
InChIKeyDQDZUAZVDVAHRF-UHFFFAOYSA-N
XLogP4.05
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-[2-cyano-N-methyl-4-(trifluoromethyl)anilino]acetamide
CID 43374255
4-[2-methyl-4-(trifluoromethyl)phenyl]morpholine;N,N,2-trimethyl-4-(trifluoromethyl)aniline
CID 143086063
2-[(4-aminophenyl)methyl-methylamino]-5-fluorobenzonitrile
CID 63673135
2-(N-methylanilino)-5-(trifluoromethyl)benzonitrile
CID 43331029
(4-morpholin-4-ylphenyl)-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazene
CID 88874788
3-[2-cyano-N-methyl-4-(trifluoromethyl)anilino]-N,2-dimethylpropanamide
CID 75482314
2-[(2-hydroxycyclohexyl)-methylamino]-5-(trifluoromethyl)benzonitrile
CID 102632167
2-(N,4-dimethylanilino)-5-(trifluoromethyl)benzonitrile
CID 63511664
2-[(4-aminocyclohexyl)-methylamino]-5-(trifluoromethyl)benzonitrile
CID 79113655
3-(4-cyanophenyl)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]propanamide
CID 34469649
4-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 171334664
N-(3-cyano-4-morpholin-4-ylphenyl)-2,2,2-trifluoro-N-methylacetamide
CID 91677372

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]-5-(trifluoromethyl)benzonitrile (CID 133373169) is 2-[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]-5-(trifluoromethyl)benzonitrile is CN(Cc1ccc(N2CCOCC2)cc1)c1ccc(C(F)(F)F)cc1C#N.
What is the InChIKey of 2-[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]-5-(trifluoromethyl)benzonitrile?
The InChIKey is DQDZUAZVDVAHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O/c1-25(19-7-4-17(20(21,22)23)12-16(19)13-24)14-15-2-5-18(6-3-15)26-8-10-27-11-9-26/h2-7,12H,8-11,14H2,1H3.
What are the key properties of 2-[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]-5-(trifluoromethyl)benzonitrile?
2-[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]-5-(trifluoromethyl)benzonitrile has a molecular weight of 375.39 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 133373169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).