N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine

C22H18BrClF3N3O2 — CID 126120446

IUPACN-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
SMILESCCOc1cc(/C=N\Nc2ccc(C(F)(F)F)cn2)cc(Br)c1OCc1ccccc1Cl
InChIInChI=1S/C22H18BrClF3N3O2/c1-2-31-19-10-14(11-29-30-20-8-7-16(12-28-20)22(25,26)27)9-17(23)21(19)32-13-15-5-3-4-6-18(15)24/h3-12H,2,13H2,1H3,(H,28,30)/b29-11-
InChIKeyIXKIOTNRDQCNJN-KYMQWJLESA-N
MW528.76 g/mol
LogP6.94
Rot. Bonds8

About N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine

N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 126120446) has the molecular formula C22H18BrClF3N3O2 and a molecular weight of 528.76 g/mol. Its IUPAC name is N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
PubChem CID126120446
Molecular FormulaC22H18BrClF3N3O2
Molecular Weight528.76 g/mol
Exact Mass527.02
IUPAC NameN-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
SMILESCCOc1cc(/C=N\Nc2ccc(C(F)(F)F)cn2)cc(Br)c1OCc1ccccc1Cl
InChIInChI=1S/C22H18BrClF3N3O2/c1-2-31-19-10-14(11-29-30-20-8-7-16(12-28-20)22(25,26)27)9-17(23)21(19)32-13-15-5-3-4-6-18(15)24/h3-12H,2,13H2,1H3,(H,28,30)/b29-11-
InChIKeyIXKIOTNRDQCNJN-KYMQWJLESA-N
XLogP6.94
TPSA55.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.76
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126107706
N-[(Z)-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126106180
N-[(Z)-[3-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126106639
N-[(Z)-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126112091
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]aniline
CID 132950633
N-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126103627
N-[(Z)-[3-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126109899
N-[(Z)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126124508
N-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline
CID 110841950
2-[[2,6-dichloro-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]methyl]benzonitrile
CID 126108267
N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]benzamide
CID 94851526
2-[[2-chloro-6-methoxy-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]methyl]benzonitrile
CID 126108215

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine (CID 126120446) is N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine is CCOc1cc(/C=N\Nc2ccc(C(F)(F)F)cn2)cc(Br)c1OCc1ccccc1Cl.
What is the InChIKey of N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is IXKIOTNRDQCNJN-KYMQWJLESA-N. The full InChI is InChI=1S/C22H18BrClF3N3O2/c1-2-31-19-10-14(11-29-30-20-8-7-16(12-28-20)22(25,26)27)9-17(23)21(19)32-13-15-5-3-4-6-18(15)24/h3-12H,2,13H2,1H3,(H,28,30)/b29-11-.
What are the key properties of N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine?
N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 528.76 g/mol, XLogP of 6.94, 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-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 126120446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).