N-[(Z)-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine

C22H19ClF3N3O2 — CID 126112091

IUPACN-[(Z)-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
SMILESCCOc1cc(/C=N\Nc2ccc(C(F)(F)F)cn2)cc(Cl)c1OCc1ccccc1
InChIInChI=1S/C22H19ClF3N3O2/c1-2-30-19-11-16(10-18(23)21(19)31-14-15-6-4-3-5-7-15)12-28-29-20-9-8-17(13-27-20)22(24,25)26/h3-13H,2,14H2,1H3,(H,27,29)/b28-12-
InChIKeyOKTIPRHQEITJRN-NVJOKUIPSA-N
MW449.86 g/mol
LogP6.18
Rot. Bonds8

About N-[(Z)-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine

N-[(Z)-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 126112091) has the molecular formula C22H19ClF3N3O2 and a molecular weight of 449.86 g/mol. Its IUPAC name is N-[(Z)-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-[(Z)-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
PubChem CID126112091
Molecular FormulaC22H19ClF3N3O2
Molecular Weight449.86 g/mol
Exact Mass449.11
IUPAC NameN-[(Z)-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
SMILESCCOc1cc(/C=N\Nc2ccc(C(F)(F)F)cn2)cc(Cl)c1OCc1ccccc1
InChIInChI=1S/C22H19ClF3N3O2/c1-2-30-19-11-16(10-18(23)21(19)31-14-15-6-4-3-5-7-15)12-28-29-20-9-8-17(13-27-20)22(24,25)26/h3-13H,2,14H2,1H3,(H,27,29)/b28-12-
InChIKeyOKTIPRHQEITJRN-NVJOKUIPSA-N
XLogP6.18
TPSA55.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.86
LogP ≤ 56.18
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-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126120446
N-[(Z)-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126106180
N-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126103627
N-[(Z)-[3-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126106639
N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126107706
6-[(2E)-2-[(3-chloro-4,5-diethoxyphenyl)methylidene]hydrazinyl]pyridine-3-carboxylic acid
CID 110505749
2-[[2-chloro-6-methoxy-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]methyl]benzonitrile
CID 126108215
N-[(Z)-[3-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126109899
2-[[2,6-dichloro-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]methyl]benzonitrile
CID 126108267
2-[2-ethoxy-6-iodo-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]-N-phenylacetamide
CID 126112142
(NZ)-N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]hydroxylamine
CID 5408706
N-[(Z)-[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126094682

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of N-[(Z)-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine (CID 126112091) is N-[(Z)-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for N-[(Z)-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for N-[(Z)-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine is CCOc1cc(/C=N\Nc2ccc(C(F)(F)F)cn2)cc(Cl)c1OCc1ccccc1.
What is the InChIKey of N-[(Z)-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is OKTIPRHQEITJRN-NVJOKUIPSA-N. The full InChI is InChI=1S/C22H19ClF3N3O2/c1-2-30-19-11-16(10-18(23)21(19)31-14-15-6-4-3-5-7-15)12-28-29-20-9-8-17(13-27-20)22(24,25)26/h3-13H,2,14H2,1H3,(H,27,29)/b28-12-.
What are the key properties of N-[(Z)-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine?
N-[(Z)-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 449.86 g/mol, XLogP of 6.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 126112091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).