2-[2-bromo-6-methoxy-4-[[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]-N,N-dimethylacetamide

C18H18BrF3N4O3 — CID 4856004

IUPAC2-[2-bromo-6-methoxy-4-[[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]-N,N-dimethylacetamide
SMILESCOc1cc(C=NNc2ccc(C(F)(F)F)cn2)cc(Br)c1OCC(=O)N(C)C
InChIInChI=1S/C18H18BrF3N4O3/c1-26(2)16(27)10-29-17-13(19)6-11(7-14(17)28-3)8-24-25-15-5-4-12(9-23-15)18(20,21)22/h4-9H,10H2,1-3H3,(H,23,25)
InChIKeyYZXSJEPGOPGOQS-UHFFFAOYSA-N
MW475.27 g/mol
LogP3.78
Rot. Bonds7

About 2-[2-bromo-6-methoxy-4-[[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]-N,N-dimethylacetamide

2-[2-bromo-6-methoxy-4-[[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]-N,N-dimethylacetamide (PubChem CID 4856004) has the molecular formula C18H18BrF3N4O3 and a molecular weight of 475.27 g/mol. Its IUPAC name is 2-[2-bromo-6-methoxy-4-[[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[2-bromo-6-methoxy-4-[[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]-N,N-dimethylacetamide
PubChem CID4856004
Molecular FormulaC18H18BrF3N4O3
Molecular Weight475.27 g/mol
Exact Mass474.05
IUPAC Name2-[2-bromo-6-methoxy-4-[[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]-N,N-dimethylacetamide
SMILESCOc1cc(C=NNc2ccc(C(F)(F)F)cn2)cc(Br)c1OCC(=O)N(C)C
InChIInChI=1S/C18H18BrF3N4O3/c1-26(2)16(27)10-29-17-13(19)6-11(7-14(17)28-3)8-24-25-15-5-4-12(9-23-15)18(20,21)22/h4-9H,10H2,1-3H3,(H,23,25)
InChIKeyYZXSJEPGOPGOQS-UHFFFAOYSA-N
XLogP3.78
TPSA76.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.27
LogP ≤ 53.78
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-bromo-6-methoxy-4-[[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]-N,N-dimethylacetamide with MolForge

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Related Compounds

N-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126107390
N-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126103627
5-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridin-2-amine
CID 18229276
6-[(2E)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]pyridine-3-carboxylic acid
CID 110505773
N-[(E)-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]benzamide
CID 6909468
2-[2-bromo-4-[(E)-[(3-chloro-4-methylphenyl)hydrazinylidene]methyl]-6-methoxyphenoxy]-N,N-dimethylacetamide
CID 42996797
N-[(Z)-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126106180
4-amino-N-[(E)-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]benzamide
CID 6909101
N-[(Z)-[3-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126106639
N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126120446
N-[(Z)-[3-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126109899
N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126107706

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-6-methoxy-4-[[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[2-bromo-6-methoxy-4-[[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]-N,N-dimethylacetamide (CID 4856004) is 2-[2-bromo-6-methoxy-4-[[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[2-bromo-6-methoxy-4-[[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[2-bromo-6-methoxy-4-[[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]-N,N-dimethylacetamide is COc1cc(C=NNc2ccc(C(F)(F)F)cn2)cc(Br)c1OCC(=O)N(C)C.
What is the InChIKey of 2-[2-bromo-6-methoxy-4-[[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]-N,N-dimethylacetamide?
The InChIKey is YZXSJEPGOPGOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrF3N4O3/c1-26(2)16(27)10-29-17-13(19)6-11(7-14(17)28-3)8-24-25-15-5-4-12(9-23-15)18(20,21)22/h4-9H,10H2,1-3H3,(H,23,25).
What are the key properties of 2-[2-bromo-6-methoxy-4-[[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]-N,N-dimethylacetamide?
2-[2-bromo-6-methoxy-4-[[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]-N,N-dimethylacetamide has a molecular weight of 475.27 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-6-methoxy-4-[[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]-N,N-dimethylacetamide is sourced from PubChem (CID 4856004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).