N-[(Z)-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine

C22H18BrF3IN3O2 — CID 126106180

IUPACN-[(Z)-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
SMILESCCOc1cc(/C=N\Nc2ccc(C(F)(F)F)cn2)cc(Br)c1OCc1ccc(I)cc1
InChIInChI=1S/C22H18BrF3IN3O2/c1-2-31-19-10-15(11-29-30-20-8-5-16(12-28-20)22(24,25)26)9-18(23)21(19)32-13-14-3-6-17(27)7-4-14/h3-12H,2,13H2,1H3,(H,28,30)/b29-11-
InChIKeyUJXIVODGUSYAKY-KYMQWJLESA-N
MW620.21 g/mol
LogP6.89
Rot. Bonds8

About N-[(Z)-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine

N-[(Z)-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 126106180) has the molecular formula C22H18BrF3IN3O2 and a molecular weight of 620.21 g/mol. Its IUPAC name is N-[(Z)-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-[(Z)-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
PubChem CID126106180
Molecular FormulaC22H18BrF3IN3O2
Molecular Weight620.21 g/mol
Exact Mass618.96
IUPAC NameN-[(Z)-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
SMILESCCOc1cc(/C=N\Nc2ccc(C(F)(F)F)cn2)cc(Br)c1OCc1ccc(I)cc1
InChIInChI=1S/C22H18BrF3IN3O2/c1-2-31-19-10-15(11-29-30-20-8-5-16(12-28-20)22(24,25)26)9-18(23)21(19)32-13-14-3-6-17(27)7-4-14/h3-12H,2,13H2,1H3,(H,28,30)/b29-11-
InChIKeyUJXIVODGUSYAKY-KYMQWJLESA-N
XLogP6.89
TPSA55.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.21
LogP ≤ 56.89
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

N-[(Z)-[3-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126106639
N-[(Z)-[3,5-diiodo-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126107094
N-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126103627
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
N-[(Z)-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126112091
N-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline
CID 110841950
N-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126107390
N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126070396
2-[2-bromo-6-methoxy-4-[[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]-N,N-dimethylacetamide
CID 4856004
N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126110212

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of N-[(Z)-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine (CID 126106180) is N-[(Z)-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for N-[(Z)-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for N-[(Z)-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine is CCOc1cc(/C=N\Nc2ccc(C(F)(F)F)cn2)cc(Br)c1OCc1ccc(I)cc1.
What is the InChIKey of N-[(Z)-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is UJXIVODGUSYAKY-KYMQWJLESA-N. The full InChI is InChI=1S/C22H18BrF3IN3O2/c1-2-31-19-10-15(11-29-30-20-8-5-16(12-28-20)22(24,25)26)9-18(23)21(19)32-13-14-3-6-17(27)7-4-14/h3-12H,2,13H2,1H3,(H,28,30)/b29-11-.
What are the key properties of N-[(Z)-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine?
N-[(Z)-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 620.21 g/mol, XLogP of 6.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 126106180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).