amino N-[(4-methylphenyl)methyl]-4-phenyl-3-(trifluoromethyl)benzenecarboximidate

C22H19F3N2O — CID 143910322

IUPACamino N-[(4-methylphenyl)methyl]-4-phenyl-3-(trifluoromethyl)benzenecarboximidate
SMILESCc1ccc(C/N=C(\ON)c2ccc(-c3ccccc3)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H19F3N2O/c1-15-7-9-16(10-8-15)14-27-21(28-26)18-11-12-19(17-5-3-2-4-6-17)20(13-18)22(23,24)25/h2-13H,14,26H2,1H3/b27-21-
InChIKeyIHUOABIBNIQSCE-MEFGMAGPSA-N
MW384.40 g/mol
LogP5.52
Rot. Bonds4

About amino N-[(4-methylphenyl)methyl]-4-phenyl-3-(trifluoromethyl)benzenecarboximidate

amino N-[(4-methylphenyl)methyl]-4-phenyl-3-(trifluoromethyl)benzenecarboximidate (PubChem CID 143910322) has the molecular formula C22H19F3N2O and a molecular weight of 384.40 g/mol. Its IUPAC name is amino N-[(4-methylphenyl)methyl]-4-phenyl-3-(trifluoromethyl)benzenecarboximidate.

Molecular Properties

Compound Nameamino N-[(4-methylphenyl)methyl]-4-phenyl-3-(trifluoromethyl)benzenecarboximidate
PubChem CID143910322
Molecular FormulaC22H19F3N2O
Molecular Weight384.40 g/mol
Exact Mass384.14
IUPAC Nameamino N-[(4-methylphenyl)methyl]-4-phenyl-3-(trifluoromethyl)benzenecarboximidate
SMILESCc1ccc(C/N=C(\ON)c2ccc(-c3ccccc3)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H19F3N2O/c1-15-7-9-16(10-8-15)14-27-21(28-26)18-11-12-19(17-5-3-2-4-6-17)20(13-18)22(23,24)25/h2-13H,14,26H2,1H3/b27-21-
InChIKeyIHUOABIBNIQSCE-MEFGMAGPSA-N
XLogP5.52
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.40
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-phenyl-3-(trifluoromethyl)-7H-benzo[d][2]benzazepin-7-ol
CID 154717802
fluoro 3-ethyl-2-fluoro-N-[[2-(trifluoromethyl)phenyl]methyl]benzenecarboximidate
CID 21283800
1-[2,5-bis(trifluoromethyl)phenyl]-N-[(2-methyl-3-phenylphenyl)methoxy]methanimine
CID 88363042
2-Methyl-17'-[3-(trifluoromethyl)phenyl]spiro[1,2,4-oxadiazole-5,2'-tricyclo[12.4.0.05,10]octadeca-1(14),5,7,9,15,17-hexaene]-3-amine
CID 91068557
fluoro 2-ethyl-4-fluoro-N-[[2-(trifluoromethyl)phenyl]methyl]benzenecarboximidate
CID 140351641
[4-[N-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methanamine
CID 141101161
[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-7,8-dihydro-6H-naphthalen-2-yl]methanamine
CID 141121609
(2Z)-N-(diaminomethyl)-7-fluoro-8-(4-fluorophenyl)-5,6-dihydronaphthalene-2-carboximidate
CID 143762483
5-[4-Phenyl-3-(trifluoromethyl)phenyl]-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-2,3-dihydro-1,2,4-oxadiazole
CID 143909936
amino 4-phenyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-(trifluoromethyl)benzenecarboximidate
CID 143910011
3-(2-Methylphenyl)-5-[3-phenyl-5-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazole
CID 143910029
3-Phenyl-5-[3-phenyl-5-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazole
CID 143910130

Frequently Asked Questions

What is the IUPAC name of amino N-[(4-methylphenyl)methyl]-4-phenyl-3-(trifluoromethyl)benzenecarboximidate?
The IUPAC name of amino N-[(4-methylphenyl)methyl]-4-phenyl-3-(trifluoromethyl)benzenecarboximidate (CID 143910322) is amino N-[(4-methylphenyl)methyl]-4-phenyl-3-(trifluoromethyl)benzenecarboximidate.
What is the SMILES notation for amino N-[(4-methylphenyl)methyl]-4-phenyl-3-(trifluoromethyl)benzenecarboximidate?
The canonical SMILES for amino N-[(4-methylphenyl)methyl]-4-phenyl-3-(trifluoromethyl)benzenecarboximidate is Cc1ccc(C/N=C(\ON)c2ccc(-c3ccccc3)c(C(F)(F)F)c2)cc1.
What is the InChIKey of amino N-[(4-methylphenyl)methyl]-4-phenyl-3-(trifluoromethyl)benzenecarboximidate?
The InChIKey is IHUOABIBNIQSCE-MEFGMAGPSA-N. The full InChI is InChI=1S/C22H19F3N2O/c1-15-7-9-16(10-8-15)14-27-21(28-26)18-11-12-19(17-5-3-2-4-6-17)20(13-18)22(23,24)25/h2-13H,14,26H2,1H3/b27-21-.
What are the key properties of amino N-[(4-methylphenyl)methyl]-4-phenyl-3-(trifluoromethyl)benzenecarboximidate?
amino N-[(4-methylphenyl)methyl]-4-phenyl-3-(trifluoromethyl)benzenecarboximidate has a molecular weight of 384.40 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for amino N-[(4-methylphenyl)methyl]-4-phenyl-3-(trifluoromethyl)benzenecarboximidate is sourced from PubChem (CID 143910322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).