3-iodo-4-methyl-N-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]benzamide

C17H14F3IN2O — CID 164621332

IUPAC3-iodo-4-methyl-N-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]benzamide
SMILESC/C(=N\NC(=O)c1ccc(C)c(I)c1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H14F3IN2O/c1-10-3-4-13(9-15(10)21)16(24)23-22-11(2)12-5-7-14(8-6-12)17(18,19)20/h3-9H,1-2H3,(H,23,24)/b22-11+
InChIKeyKGPFOSIOSCQSCH-SSDVNMTOSA-N
MW446.21 g/mol
LogP4.77
Rot. Bonds3

About 3-iodo-4-methyl-N-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]benzamide

3-iodo-4-methyl-N-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]benzamide (PubChem CID 164621332) has the molecular formula C17H14F3IN2O and a molecular weight of 446.21 g/mol. Its IUPAC name is 3-iodo-4-methyl-N-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]benzamide.

Molecular Properties

Compound Name3-iodo-4-methyl-N-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]benzamide
PubChem CID164621332
Molecular FormulaC17H14F3IN2O
Molecular Weight446.21 g/mol
Exact Mass446.01
IUPAC Name3-iodo-4-methyl-N-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]benzamide
SMILESC/C(=N\NC(=O)c1ccc(C)c(I)c1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H14F3IN2O/c1-10-3-4-13(9-15(10)21)16(24)23-22-11(2)12-5-7-14(8-6-12)17(18,19)20/h3-9H,1-2H3,(H,23,24)/b22-11+
InChIKeyKGPFOSIOSCQSCH-SSDVNMTOSA-N
XLogP4.77
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.21
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-4-fluorobenzamide
CID 6183873
N-[(Z)-1-thiophen-2-ylethylideneamino]-4-(trifluoromethyl)benzamide
CID 6382408
2-amino-1-[(Z)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]guanidine
CID 154039238
2-amino-1-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]guanidine
CID 131998211
ethyl N-[4-(trifluoromethyl)benzoyl]ethanehydrazonate
CID 3787588
3,4-dimethyl-N-[1-(4-phenylphenyl)ethylideneamino]benzamide
CID 4588942
3,4-dimethyl-N-[(E)-1-(4-propylphenyl)ethylideneamino]benzamide
CID 19685204
N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]pyridine-4-carboxamide
CID 5394794
N-(2,5-dimethylphenyl)-4-(trifluoromethyl)benzamide
CID 4801581
4-amino-N-[1-(4-tert-butylphenyl)ethylideneamino]benzamide
CID 3435127
3,4-dimethyl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]benzamide
CID 108543008
1-N,4-N-bis[(E)-1-(4-chlorophenyl)ethylideneamino]benzene-1,4-dicarboxamide
CID 5338733

Frequently Asked Questions

What is the IUPAC name of 3-iodo-4-methyl-N-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]benzamide?
The IUPAC name of 3-iodo-4-methyl-N-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]benzamide (CID 164621332) is 3-iodo-4-methyl-N-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]benzamide.
What is the SMILES notation for 3-iodo-4-methyl-N-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]benzamide?
The canonical SMILES for 3-iodo-4-methyl-N-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]benzamide is C/C(=N\NC(=O)c1ccc(C)c(I)c1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-iodo-4-methyl-N-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]benzamide?
The InChIKey is KGPFOSIOSCQSCH-SSDVNMTOSA-N. The full InChI is InChI=1S/C17H14F3IN2O/c1-10-3-4-13(9-15(10)21)16(24)23-22-11(2)12-5-7-14(8-6-12)17(18,19)20/h3-9H,1-2H3,(H,23,24)/b22-11+.
What are the key properties of 3-iodo-4-methyl-N-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]benzamide?
3-iodo-4-methyl-N-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]benzamide has a molecular weight of 446.21 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-methyl-N-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]benzamide is sourced from PubChem (CID 164621332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).