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

C21H17BrF3N3O2 — CID 126103627

IUPACN-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
SMILESCOc1cc(/C=N\Nc2ccc(C(F)(F)F)cn2)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C21H17BrF3N3O2/c1-29-18-10-15(9-17(22)20(18)30-13-14-5-3-2-4-6-14)11-27-28-19-8-7-16(12-26-19)21(23,24)25/h2-12H,13H2,1H3,(H,26,28)/b27-11-
InChIKeyGFGHMCMFOKNZST-BCHBDCPOSA-N
MW480.28 g/mol
LogP5.90
Rot. Bonds7

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

N-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 126103627) has the molecular formula C21H17BrF3N3O2 and a molecular weight of 480.28 g/mol. Its IUPAC name is N-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
PubChem CID126103627
Molecular FormulaC21H17BrF3N3O2
Molecular Weight480.28 g/mol
Exact Mass479.05
IUPAC NameN-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
SMILESCOc1cc(/C=N\Nc2ccc(C(F)(F)F)cn2)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C21H17BrF3N3O2/c1-29-18-10-15(9-17(22)20(18)30-13-14-5-3-2-4-6-14)11-27-28-19-8-7-16(12-26-19)21(23,24)25/h2-12H,13H2,1H3,(H,26,28)/b27-11-
InChIKeyGFGHMCMFOKNZST-BCHBDCPOSA-N
XLogP5.90
TPSA55.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.28
LogP ≤ 55.90
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-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126107390
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
5-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridin-2-amine
CID 18229276
2-[2-bromo-6-methoxy-4-[[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]-N,N-dimethylacetamide
CID 4856004
N-[(Z)-[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126094682
N-[(Z)-[3-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126109899
N-[(Z)-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126112091
N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126120446
N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-methoxyaniline
CID 110508918
N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126054819
N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126070396

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of N-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine (CID 126103627) is N-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for N-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for N-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine is COc1cc(/C=N\Nc2ccc(C(F)(F)F)cn2)cc(Br)c1OCc1ccccc1.
What is the InChIKey of N-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is GFGHMCMFOKNZST-BCHBDCPOSA-N. The full InChI is InChI=1S/C21H17BrF3N3O2/c1-29-18-10-15(9-17(22)20(18)30-13-14-5-3-2-4-6-14)11-27-28-19-8-7-16(12-26-19)21(23,24)25/h2-12H,13H2,1H3,(H,26,28)/b27-11-.
What are the key properties of N-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine?
N-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 480.28 g/mol, XLogP of 5.90, 7 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-methoxy-4-phenylmethoxyphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 126103627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).