N-[(E)-(4-nitrophenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine

C13H9F3N4O2 — CID 5340444

IUPACN-[(E)-(4-nitrophenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
SMILESO=[N+]([O-])c1ccc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C13H9F3N4O2/c14-13(15,16)10-3-6-12(17-8-10)19-18-7-9-1-4-11(5-2-9)20(21)22/h1-8H,(H,17,19)/b18-7+
InChIKeyCJCJYOWQEWGTIK-CNHKJKLMSA-N
MW310.24 g/mol
LogP3.45
Rot. Bonds4

About N-[(E)-(4-nitrophenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine

N-[(E)-(4-nitrophenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 5340444) has the molecular formula C13H9F3N4O2 and a molecular weight of 310.24 g/mol. Its IUPAC name is N-[(E)-(4-nitrophenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-[(E)-(4-nitrophenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
PubChem CID5340444
Molecular FormulaC13H9F3N4O2
Molecular Weight310.24 g/mol
Exact Mass310.07
IUPAC NameN-[(E)-(4-nitrophenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
SMILESO=[N+]([O-])c1ccc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C13H9F3N4O2/c14-13(15,16)10-3-6-12(17-8-10)19-18-7-9-1-4-11(5-2-9)20(21)22/h1-8H,(H,17,19)/b18-7+
InChIKeyCJCJYOWQEWGTIK-CNHKJKLMSA-N
XLogP3.45
TPSA80.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.24
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-nitrophenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of N-[(E)-(4-nitrophenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine (CID 5340444) is N-[(E)-(4-nitrophenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for N-[(E)-(4-nitrophenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for N-[(E)-(4-nitrophenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine is O=[N+]([O-])c1ccc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1.
What is the InChIKey of N-[(E)-(4-nitrophenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is CJCJYOWQEWGTIK-CNHKJKLMSA-N. The full InChI is InChI=1S/C13H9F3N4O2/c14-13(15,16)10-3-6-12(17-8-10)19-18-7-9-1-4-11(5-2-9)20(21)22/h1-8H,(H,17,19)/b18-7+.
What are the key properties of N-[(E)-(4-nitrophenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine?
N-[(E)-(4-nitrophenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 310.24 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-nitrophenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 5340444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).