2-methylbutan-1-imine;2-oxo-6-phenyl-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile

C18H18F3N3O — CID 142264646

IUPAC2-methylbutan-1-imine;2-oxo-6-phenyl-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(-c2ccccc2)[nH]c1=O.[H]/N=C/C(C)CC
InChIInChI=1S/C13H7F3N2O.C5H11N/c14-13(15,16)10-6-11(8-4-2-1-3-5-8)18-12(19)9(10)7-17;1-3-5(2)4-6/h1-6H,(H,18,19);4-6H,3H2,1-2H3/b;6-4+
InChIKeyIWEPFCKWQMBVMC-DVXCEAISSA-N
MW349.36 g/mol
LogP4.61
Rot. Bonds3

About 2-methylbutan-1-imine;2-oxo-6-phenyl-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile

2-methylbutan-1-imine;2-oxo-6-phenyl-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile (PubChem CID 142264646) has the molecular formula C18H18F3N3O and a molecular weight of 349.36 g/mol. Its IUPAC name is 2-methylbutan-1-imine;2-oxo-6-phenyl-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-methylbutan-1-imine;2-oxo-6-phenyl-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
PubChem CID142264646
Molecular FormulaC18H18F3N3O
Molecular Weight349.36 g/mol
Exact Mass349.14
IUPAC Name2-methylbutan-1-imine;2-oxo-6-phenyl-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(-c2ccccc2)[nH]c1=O.[H]/N=C/C(C)CC
InChIInChI=1S/C13H7F3N2O.C5H11N/c14-13(15,16)10-6-11(8-4-2-1-3-5-8)18-12(19)9(10)7-17;1-3-5(2)4-6/h1-6H,(H,18,19);4-6H,3H2,1-2H3/b;6-4+
InChIKeyIWEPFCKWQMBVMC-DVXCEAISSA-N
XLogP4.61
TPSA80.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-ethylbutan-1-imine;2-oxo-6-phenyl-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
CID 142264621
2-oxo-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carbonitrile
CID 53256598
6-(4-chlorophenyl)-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
CID 1477185
6-(3-methoxyphenyl)-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
CID 1472841
6-(2-methoxyphenyl)-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
CID 1472847
1-(2-methylbutylideneamino)-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 67338573
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
CID 91872129
3-(aminomethyl)-6-phenyl-4-(trifluoromethyl)-1H-pyridin-2-one
CID 165352282
4-(4-tert-butylphenyl)-2-oxo-6-phenyl-1H-pyridine-3-carbonitrile
CID 628684
6-(4-methylphenyl)-2-oxo-4-propan-2-yl-1H-pyridine-3-carbonitrile
CID 134296937
4-(3-chlorophenyl)-2-oxo-6-phenyl-1H-pyridine-3-carbonitrile
CID 19656382
4-tert-butyl-6-(4-chlorophenyl)-2-oxo-1H-pyridine-3-carbonitrile;ethane
CID 142311064

Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-1-imine;2-oxo-6-phenyl-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile?
The IUPAC name of 2-methylbutan-1-imine;2-oxo-6-phenyl-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile (CID 142264646) is 2-methylbutan-1-imine;2-oxo-6-phenyl-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 2-methylbutan-1-imine;2-oxo-6-phenyl-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile?
The canonical SMILES for 2-methylbutan-1-imine;2-oxo-6-phenyl-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile is N#Cc1c(C(F)(F)F)cc(-c2ccccc2)[nH]c1=O.[H]/N=C/C(C)CC.
What is the InChIKey of 2-methylbutan-1-imine;2-oxo-6-phenyl-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile?
The InChIKey is IWEPFCKWQMBVMC-DVXCEAISSA-N. The full InChI is InChI=1S/C13H7F3N2O.C5H11N/c14-13(15,16)10-6-11(8-4-2-1-3-5-8)18-12(19)9(10)7-17;1-3-5(2)4-6/h1-6H,(H,18,19);4-6H,3H2,1-2H3/b;6-4+.
What are the key properties of 2-methylbutan-1-imine;2-oxo-6-phenyl-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile?
2-methylbutan-1-imine;2-oxo-6-phenyl-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile has a molecular weight of 349.36 g/mol, XLogP of 4.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-1-imine;2-oxo-6-phenyl-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 142264646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).