(4-cyanophenyl) N-[3-(trifluoromethyl)phenyl]benzenecarboximidate

C21H13F3N2O — CID 11057634

IUPAC(4-cyanophenyl) N-[3-(trifluoromethyl)phenyl]benzenecarboximidate
SMILESN#Cc1ccc(O/C(=N\c2cccc(C(F)(F)F)c2)c2ccccc2)cc1
InChIInChI=1S/C21H13F3N2O/c22-21(23,24)17-7-4-8-18(13-17)26-20(16-5-2-1-3-6-16)27-19-11-9-15(14-25)10-12-19/h1-13H/b26-20-
InChIKeyAULSELNESBRLEW-QOMWVZHYSA-N
MW366.34 g/mol
LogP5.73
Rot. Bonds3

About (4-cyanophenyl) N-[3-(trifluoromethyl)phenyl]benzenecarboximidate

(4-cyanophenyl) N-[3-(trifluoromethyl)phenyl]benzenecarboximidate (PubChem CID 11057634) has the molecular formula C21H13F3N2O and a molecular weight of 366.34 g/mol. Its IUPAC name is (4-cyanophenyl) N-[3-(trifluoromethyl)phenyl]benzenecarboximidate.

Molecular Properties

Compound Name(4-cyanophenyl) N-[3-(trifluoromethyl)phenyl]benzenecarboximidate
PubChem CID11057634
Molecular FormulaC21H13F3N2O
Molecular Weight366.34 g/mol
Exact Mass366.10
IUPAC Name(4-cyanophenyl) N-[3-(trifluoromethyl)phenyl]benzenecarboximidate
SMILESN#Cc1ccc(O/C(=N\c2cccc(C(F)(F)F)c2)c2ccccc2)cc1
InChIInChI=1S/C21H13F3N2O/c22-21(23,24)17-7-4-8-18(13-17)26-20(16-5-2-1-3-6-16)27-19-11-9-15(14-25)10-12-19/h1-13H/b26-20-
InChIKeyAULSELNESBRLEW-QOMWVZHYSA-N
XLogP5.73
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.34
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-cyanophenyl) 4-phenoxy-N-phenylbenzenecarboximidate
CID 10916146
(4-cyanophenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5353230
N-[3-(trifluoromethyl)phenyl]pyridine-4-carboximidoyl cyanide
CID 101120862
4-[(Z)-1-cyano-3,3,3-trifluoro-1-phenylprop-1-en-2-yl]oxybenzonitrile
CID 6371206
1-phenyl-N-[3-(trifluoromethyl)phenyl]-3-trimethylsilylprop-2-yn-1-imine
CID 11501101
3-(trifluoromethyl)-N'-[3-(trifluoromethyl)phenyl]benzenecarboximidamide
CID 4269086
2-(4-cyanophenoxy)-N'-[1-[3-(trifluoromethyl)phenyl]ethenyl]acetohydrazide
CID 2383224
4-[(2,2,2-trifluoro-1-phenylethylidene)amino]benzonitrile
CID 86081587
4-[3-[3-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 10496132
4-[2-[[4-(trifluoromethoxy)phenyl]hydrazinylidene]-2-[3-(trifluoromethyl)phenyl]ethyl]benzonitrile
CID 141324914
4-[3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]benzonitrile
CID 5145404
3-[[2-(4-cyanophenoxy)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 16552434

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) N-[3-(trifluoromethyl)phenyl]benzenecarboximidate?
The IUPAC name of (4-cyanophenyl) N-[3-(trifluoromethyl)phenyl]benzenecarboximidate (CID 11057634) is (4-cyanophenyl) N-[3-(trifluoromethyl)phenyl]benzenecarboximidate.
What is the SMILES notation for (4-cyanophenyl) N-[3-(trifluoromethyl)phenyl]benzenecarboximidate?
The canonical SMILES for (4-cyanophenyl) N-[3-(trifluoromethyl)phenyl]benzenecarboximidate is N#Cc1ccc(O/C(=N\c2cccc(C(F)(F)F)c2)c2ccccc2)cc1.
What is the InChIKey of (4-cyanophenyl) N-[3-(trifluoromethyl)phenyl]benzenecarboximidate?
The InChIKey is AULSELNESBRLEW-QOMWVZHYSA-N. The full InChI is InChI=1S/C21H13F3N2O/c22-21(23,24)17-7-4-8-18(13-17)26-20(16-5-2-1-3-6-16)27-19-11-9-15(14-25)10-12-19/h1-13H/b26-20-.
What are the key properties of (4-cyanophenyl) N-[3-(trifluoromethyl)phenyl]benzenecarboximidate?
(4-cyanophenyl) N-[3-(trifluoromethyl)phenyl]benzenecarboximidate has a molecular weight of 366.34 g/mol, XLogP of 5.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) N-[3-(trifluoromethyl)phenyl]benzenecarboximidate is sourced from PubChem (CID 11057634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).