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

C22H16ClF3N4O2 — CID 126108215

IUPAC2-[[2-chloro-6-methoxy-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]methyl]benzonitrile
SMILESCOc1cc(/C=N\Nc2ccc(C(F)(F)F)cn2)cc(Cl)c1OCc1ccccc1C#N
InChIInChI=1S/C22H16ClF3N4O2/c1-31-19-9-14(11-29-30-20-7-6-17(12-28-20)22(24,25)26)8-18(23)21(19)32-13-16-5-3-2-4-15(16)10-27/h2-9,11-12H,13H2,1H3,(H,28,30)/b29-11-
InChIKeyXAKFJGWJBKDMSN-KYMQWJLESA-N
MW460.84 g/mol
LogP5.66
Rot. Bonds7

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

2-[[2-chloro-6-methoxy-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]methyl]benzonitrile (PubChem CID 126108215) has the molecular formula C22H16ClF3N4O2 and a molecular weight of 460.84 g/mol. Its IUPAC name is 2-[[2-chloro-6-methoxy-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-chloro-6-methoxy-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]methyl]benzonitrile
PubChem CID126108215
Molecular FormulaC22H16ClF3N4O2
Molecular Weight460.84 g/mol
Exact Mass460.09
IUPAC Name2-[[2-chloro-6-methoxy-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]methyl]benzonitrile
SMILESCOc1cc(/C=N\Nc2ccc(C(F)(F)F)cn2)cc(Cl)c1OCc1ccccc1C#N
InChIInChI=1S/C22H16ClF3N4O2/c1-31-19-9-14(11-29-30-20-7-6-17(12-28-20)22(24,25)26)8-18(23)21(19)32-13-16-5-3-2-4-15(16)10-27/h2-9,11-12H,13H2,1H3,(H,28,30)/b29-11-
InChIKeyXAKFJGWJBKDMSN-KYMQWJLESA-N
XLogP5.66
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.84
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[2-chloro-6-methoxy-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]methyl]benzonitrile with MolForge

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Related Compounds

2-[[2,6-dichloro-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]methyl]benzonitrile
CID 126108267
2-[[2,6-diiodo-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]methyl]benzonitrile
CID 126115234
N-[(Z)-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126112091
5-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridin-2-amine
CID 18229276
N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126120446
N-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126103627
N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126080463
2-chloro-N-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]pyridine-3-carboxamide
CID 4013417
2-[[2-bromo-6-chloro-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile
CID 3715829
2-[[2-chloro-6-ethoxy-4-[(Z)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]phenoxy]methyl]benzonitrile
CID 29148372
N-[(Z)-[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126094682
N-[(Z)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126124508

Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-6-methoxy-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[2-chloro-6-methoxy-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]methyl]benzonitrile (CID 126108215) is 2-[[2-chloro-6-methoxy-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-chloro-6-methoxy-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[2-chloro-6-methoxy-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]methyl]benzonitrile is COc1cc(/C=N\Nc2ccc(C(F)(F)F)cn2)cc(Cl)c1OCc1ccccc1C#N.
What is the InChIKey of 2-[[2-chloro-6-methoxy-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]methyl]benzonitrile?
The InChIKey is XAKFJGWJBKDMSN-KYMQWJLESA-N. The full InChI is InChI=1S/C22H16ClF3N4O2/c1-31-19-9-14(11-29-30-20-7-6-17(12-28-20)22(24,25)26)8-18(23)21(19)32-13-16-5-3-2-4-15(16)10-27/h2-9,11-12H,13H2,1H3,(H,28,30)/b29-11-.
What are the key properties of 2-[[2-chloro-6-methoxy-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]methyl]benzonitrile?
2-[[2-chloro-6-methoxy-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]methyl]benzonitrile has a molecular weight of 460.84 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-6-methoxy-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 126108215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).