2-[[2,6-diiodo-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]methyl]benzonitrile

C21H13F3I2N4O — CID 126115234

IUPAC2-[[2,6-diiodo-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]methyl]benzonitrile
SMILESN#Cc1ccccc1COc1c(I)cc(/C=N\Nc2ccc(C(F)(F)F)cn2)cc1I
InChIInChI=1S/C21H13F3I2N4O/c22-21(23,24)16-5-6-19(28-11-16)30-29-10-13-7-17(25)20(18(26)8-13)31-12-15-4-2-1-3-14(15)9-27/h1-8,10-11H,12H2,(H,28,30)/b29-10-
InChIKeyWXKOBXAQIZWMML-DANHRZQXSA-N
MW648.16 g/mol
LogP6.21
Rot. Bonds6

About 2-[[2,6-diiodo-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]methyl]benzonitrile

2-[[2,6-diiodo-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]methyl]benzonitrile (PubChem CID 126115234) has the molecular formula C21H13F3I2N4O and a molecular weight of 648.16 g/mol. Its IUPAC name is 2-[[2,6-diiodo-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2,6-diiodo-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]methyl]benzonitrile
PubChem CID126115234
Molecular FormulaC21H13F3I2N4O
Molecular Weight648.16 g/mol
Exact Mass647.91
IUPAC Name2-[[2,6-diiodo-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]methyl]benzonitrile
SMILESN#Cc1ccccc1COc1c(I)cc(/C=N\Nc2ccc(C(F)(F)F)cn2)cc1I
InChIInChI=1S/C21H13F3I2N4O/c22-21(23,24)16-5-6-19(28-11-16)30-29-10-13-7-17(25)20(18(26)8-13)31-12-15-4-2-1-3-14(15)9-27/h1-8,10-11H,12H2,(H,28,30)/b29-10-
InChIKeyWXKOBXAQIZWMML-DANHRZQXSA-N
XLogP6.21
TPSA70.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.16
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[[2,6-dichloro-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]methyl]benzonitrile
CID 126108267
2-[[2-chloro-6-methoxy-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]methyl]benzonitrile
CID 126108215
N-[(Z)-[3,5-diiodo-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126107094
N-[(Z)-[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126094682
2-[[2,6-diiodo-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile
CID 126101561
N-(benzylideneamino)-5-(trifluoromethyl)pyridin-2-amine
CID 3937895
N-[(E)-[4-[(2-cyanophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126261424
N-[(Z)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126124508
2-[[2-bromo-6-chloro-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile
CID 3715829
N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126120446
N-[(Z)-(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126112328
2-[2-ethoxy-6-iodo-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]-N-phenylacetamide
CID 126112142

Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-diiodo-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[2,6-diiodo-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]methyl]benzonitrile (CID 126115234) is 2-[[2,6-diiodo-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[2,6-diiodo-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[2,6-diiodo-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]methyl]benzonitrile is N#Cc1ccccc1COc1c(I)cc(/C=N\Nc2ccc(C(F)(F)F)cn2)cc1I.
What is the InChIKey of 2-[[2,6-diiodo-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]methyl]benzonitrile?
The InChIKey is WXKOBXAQIZWMML-DANHRZQXSA-N. The full InChI is InChI=1S/C21H13F3I2N4O/c22-21(23,24)16-5-6-19(28-11-16)30-29-10-13-7-17(25)20(18(26)8-13)31-12-15-4-2-1-3-14(15)9-27/h1-8,10-11H,12H2,(H,28,30)/b29-10-.
What are the key properties of 2-[[2,6-diiodo-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]methyl]benzonitrile?
2-[[2,6-diiodo-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]methyl]benzonitrile has a molecular weight of 648.16 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-diiodo-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 126115234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).