N-[2-(2-cyano-6-methylphenyl)-2-methyliminoethyl]prop-2-enamide;1-methyl-4-(trifluoromethoxy)benzene

C22H22F3N3O2 — CID 168906448

IUPACN-[2-(2-cyano-6-methylphenyl)-2-methyliminoethyl]prop-2-enamide;1-methyl-4-(trifluoromethoxy)benzene
SMILESC=CC(=O)NC/C(=N\C)c1c(C)cccc1C#N.Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H15N3O.C8H7F3O/c1-4-13(18)17-9-12(16-3)14-10(2)6-5-7-11(14)8-15;1-6-2-4-7(5-3-6)12-8(9,10)11/h4-7H,1,9H2,2-3H3,(H,17,18);2-5H,1H3/b16-12+;
InChIKeyTZWZBAFGSOAUTQ-CLNHMMGSSA-N
MW417.43 g/mol
LogP4.48
Rot. Bonds5

About N-[2-(2-cyano-6-methylphenyl)-2-methyliminoethyl]prop-2-enamide;1-methyl-4-(trifluoromethoxy)benzene

N-[2-(2-cyano-6-methylphenyl)-2-methyliminoethyl]prop-2-enamide;1-methyl-4-(trifluoromethoxy)benzene (PubChem CID 168906448) has the molecular formula C22H22F3N3O2 and a molecular weight of 417.43 g/mol. Its IUPAC name is N-[2-(2-cyano-6-methylphenyl)-2-methyliminoethyl]prop-2-enamide;1-methyl-4-(trifluoromethoxy)benzene.

Molecular Properties

Compound NameN-[2-(2-cyano-6-methylphenyl)-2-methyliminoethyl]prop-2-enamide;1-methyl-4-(trifluoromethoxy)benzene
PubChem CID168906448
Molecular FormulaC22H22F3N3O2
Molecular Weight417.43 g/mol
Exact Mass417.17
IUPAC NameN-[2-(2-cyano-6-methylphenyl)-2-methyliminoethyl]prop-2-enamide;1-methyl-4-(trifluoromethoxy)benzene
SMILESC=CC(=O)NC/C(=N\C)c1c(C)cccc1C#N.Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H15N3O.C8H7F3O/c1-4-13(18)17-9-12(16-3)14-10(2)6-5-7-11(14)8-15;1-6-2-4-7(5-3-6)12-8(9,10)11/h4-7H,1,9H2,2-3H3,(H,17,18);2-5H,1H3/b16-12+;
InChIKeyTZWZBAFGSOAUTQ-CLNHMMGSSA-N
XLogP4.48
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2-cyano-6-methylphenyl)-2-methyliminoethyl]prop-2-enamide
CID 168906449
N-[[2-cyano-3-ethyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide
CID 168905481
tritio 2-cyano-6-methylbenzoate
CID 88949376
methane;1-methyl-4-(trifluoromethoxy)benzene
CID 160675977
N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]prop-2-enamide
CID 166408095
N-prop-2-enyl-4-(trifluoromethoxy)benzamide
CID 22616308
methyl 6-cyano-2-hydroxy-3-(trifluoromethoxy)benzoate
CID 134647662
3-(2-chloroacetyl)-2-(trifluoromethoxy)benzonitrile
CID 171028575
(2-cyanophenyl) N-[4-(trifluoromethoxy)phenyl]carbamate
CID 155548457
N-[[7-fluoro-4-[4-(trifluoromethoxy)phenyl]quinazolin-2-yl]methyl]prop-2-enamide
CID 168825639
methyl N-[(2E)-2-(3-fluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]ethyl]carbamate
CID 134104383
methanamine;1-methyl-4-(trifluoromethoxy)benzene
CID 142968815

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-cyano-6-methylphenyl)-2-methyliminoethyl]prop-2-enamide;1-methyl-4-(trifluoromethoxy)benzene?
The IUPAC name of N-[2-(2-cyano-6-methylphenyl)-2-methyliminoethyl]prop-2-enamide;1-methyl-4-(trifluoromethoxy)benzene (CID 168906448) is N-[2-(2-cyano-6-methylphenyl)-2-methyliminoethyl]prop-2-enamide;1-methyl-4-(trifluoromethoxy)benzene.
What is the SMILES notation for N-[2-(2-cyano-6-methylphenyl)-2-methyliminoethyl]prop-2-enamide;1-methyl-4-(trifluoromethoxy)benzene?
The canonical SMILES for N-[2-(2-cyano-6-methylphenyl)-2-methyliminoethyl]prop-2-enamide;1-methyl-4-(trifluoromethoxy)benzene is C=CC(=O)NC/C(=N\C)c1c(C)cccc1C#N.Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[2-(2-cyano-6-methylphenyl)-2-methyliminoethyl]prop-2-enamide;1-methyl-4-(trifluoromethoxy)benzene?
The InChIKey is TZWZBAFGSOAUTQ-CLNHMMGSSA-N. The full InChI is InChI=1S/C14H15N3O.C8H7F3O/c1-4-13(18)17-9-12(16-3)14-10(2)6-5-7-11(14)8-15;1-6-2-4-7(5-3-6)12-8(9,10)11/h4-7H,1,9H2,2-3H3,(H,17,18);2-5H,1H3/b16-12+;.
What are the key properties of N-[2-(2-cyano-6-methylphenyl)-2-methyliminoethyl]prop-2-enamide;1-methyl-4-(trifluoromethoxy)benzene?
N-[2-(2-cyano-6-methylphenyl)-2-methyliminoethyl]prop-2-enamide;1-methyl-4-(trifluoromethoxy)benzene has a molecular weight of 417.43 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-cyano-6-methylphenyl)-2-methyliminoethyl]prop-2-enamide;1-methyl-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 168906448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).