N-[(Z)-[4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-3-(trifluoromethyl)benzamide

C22H16F3IN2O2 — CID 98080899

IUPACN-[(Z)-[4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-3-(trifluoromethyl)benzamide
SMILESO=C(N/N=C\c1ccc(OCc2ccc(I)cc2)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H16F3IN2O2/c23-22(24,25)18-3-1-2-17(12-18)21(29)28-27-13-15-6-10-20(11-7-15)30-14-16-4-8-19(26)9-5-16/h1-13H,14H2,(H,28,29)/b27-13-
InChIKeyXTVIYTPAMDMDLX-WKIKZPBSSA-N
MW524.28 g/mol
LogP5.65
Rot. Bonds6

About N-[(Z)-[4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-3-(trifluoromethyl)benzamide

N-[(Z)-[4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-3-(trifluoromethyl)benzamide (PubChem CID 98080899) has the molecular formula C22H16F3IN2O2 and a molecular weight of 524.28 g/mol. Its IUPAC name is N-[(Z)-[4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(Z)-[4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-3-(trifluoromethyl)benzamide
PubChem CID98080899
Molecular FormulaC22H16F3IN2O2
Molecular Weight524.28 g/mol
Exact Mass524.02
IUPAC NameN-[(Z)-[4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-3-(trifluoromethyl)benzamide
SMILESO=C(N/N=C\c1ccc(OCc2ccc(I)cc2)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H16F3IN2O2/c23-22(24,25)18-3-1-2-17(12-18)21(29)28-27-13-15-6-10-20(11-7-15)30-14-16-4-8-19(26)9-5-16/h1-13H,14H2,(H,28,29)/b27-13-
InChIKeyXTVIYTPAMDMDLX-WKIKZPBSSA-N
XLogP5.65
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.28
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-(4-iodophenyl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 21211160
N-[[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-(trifluoromethyl)benzamide
CID 4311594
N-[(E)-[4-(cyanomethoxy)phenyl]methylideneamino]-3-(trifluoromethyl)benzamide
CID 6887548
N-[[4-(2-methylpropoxy)phenyl]methylideneamino]-3-(trifluoromethyl)benzamide
CID 4520620
4-[(4-bromophenyl)methoxy]-N-[(Z)-(4-iodophenyl)methylideneamino]benzamide
CID 98677523
N-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-fluorobenzamide
CID 6089080
N-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 573095
3-amino-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 110512199
N-[(Z)-(4-hydroxy-3,5-diiodophenyl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 137080514
N-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-3-methoxybenzamide
CID 90643398
N-[(E)-(4-ethoxyphenyl)methylideneamino]-3-iodobenzamide
CID 5332284
N-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 6046963

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[(Z)-[4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-3-(trifluoromethyl)benzamide (CID 98080899) is N-[(Z)-[4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(Z)-[4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(Z)-[4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-3-(trifluoromethyl)benzamide is O=C(N/N=C\c1ccc(OCc2ccc(I)cc2)cc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[(Z)-[4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-3-(trifluoromethyl)benzamide?
The InChIKey is XTVIYTPAMDMDLX-WKIKZPBSSA-N. The full InChI is InChI=1S/C22H16F3IN2O2/c23-22(24,25)18-3-1-2-17(12-18)21(29)28-27-13-15-6-10-20(11-7-15)30-14-16-4-8-19(26)9-5-16/h1-13H,14H2,(H,28,29)/b27-13-.
What are the key properties of N-[(Z)-[4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-3-(trifluoromethyl)benzamide?
N-[(Z)-[4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-3-(trifluoromethyl)benzamide has a molecular weight of 524.28 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 98080899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).