N-[(Z)-[2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine

C20H15F3N4O3 — CID 126103998

IUPACN-[(Z)-[2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
SMILESO=[N+]([O-])c1cccc(COc2ccccc2/C=N\Nc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C20H15F3N4O3/c21-20(22,23)16-8-9-19(24-12-16)26-25-11-15-5-1-2-7-18(15)30-13-14-4-3-6-17(10-14)27(28)29/h1-12H,13H2,(H,24,26)/b25-11-
InChIKeyNCAWNGGNQRCBES-GATIEOLUSA-N
MW416.36 g/mol
LogP5.03
Rot. Bonds7

About N-[(Z)-[2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine

N-[(Z)-[2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 126103998) has the molecular formula C20H15F3N4O3 and a molecular weight of 416.36 g/mol. Its IUPAC name is N-[(Z)-[2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-[(Z)-[2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
PubChem CID126103998
Molecular FormulaC20H15F3N4O3
Molecular Weight416.36 g/mol
Exact Mass416.11
IUPAC NameN-[(Z)-[2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
SMILESO=[N+]([O-])c1cccc(COc2ccccc2/C=N\Nc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C20H15F3N4O3/c21-20(22,23)16-8-9-19(24-12-16)26-25-11-15-5-1-2-7-18(15)30-13-14-4-3-6-17(10-14)27(28)29/h1-12H,13H2,(H,24,26)/b25-11-
InChIKeyNCAWNGGNQRCBES-GATIEOLUSA-N
XLogP5.03
TPSA89.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.36
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-[3-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126123482
N-[(Z)-[3-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126109899
N-[(Z)-[2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126109789
N-[(2-butoxyphenyl)methylideneamino]-5-nitropyridin-2-amine
CID 3637125
3-hydroxy-N-[[2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]naphthalene-2-carboxamide
CID 5137761
2-nitro-N-[(Z)-[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]-4-(trifluoromethyl)aniline
CID 126105314
methyl 2-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]benzoate
CID 8974838
3-nitro-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide
CID 110517374
4-bromo-2-nitro-6-[(E)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenol
CID 137043402
N-[[2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 1497044
N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-5-(trifluoromethyl)pyridin-2-amine
CID 7933225
3-[[4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 3658608

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of N-[(Z)-[2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine (CID 126103998) is N-[(Z)-[2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for N-[(Z)-[2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for N-[(Z)-[2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine is O=[N+]([O-])c1cccc(COc2ccccc2/C=N\Nc2ccc(C(F)(F)F)cn2)c1.
What is the InChIKey of N-[(Z)-[2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is NCAWNGGNQRCBES-GATIEOLUSA-N. The full InChI is InChI=1S/C20H15F3N4O3/c21-20(22,23)16-8-9-19(24-12-16)26-25-11-15-5-1-2-7-18(15)30-13-14-4-3-6-17(10-14)27(28)29/h1-12H,13H2,(H,24,26)/b25-11-.
What are the key properties of N-[(Z)-[2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine?
N-[(Z)-[2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 416.36 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 126103998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).