N-benzyl-2-chloro-3-nitro-6-(trifluoromethyl)pyridin-4-amine

C13H9ClF3N3O2 — CID 86614472

IUPACN-benzyl-2-chloro-3-nitro-6-(trifluoromethyl)pyridin-4-amine
SMILESO=[N+]([O-])c1c(NCc2ccccc2)cc(C(F)(F)F)nc1Cl
InChIInChI=1S/C13H9ClF3N3O2/c14-12-11(20(21)22)9(6-10(19-12)13(15,16)17)18-7-8-4-2-1-3-5-8/h1-6H,7H2,(H,18,19)
InChIKeyCRMMMUSYLFXFKZ-UHFFFAOYSA-N
MW331.68 g/mol
LogP4.27
Rot. Bonds4

About N-benzyl-2-chloro-3-nitro-6-(trifluoromethyl)pyridin-4-amine

N-benzyl-2-chloro-3-nitro-6-(trifluoromethyl)pyridin-4-amine (PubChem CID 86614472) has the molecular formula C13H9ClF3N3O2 and a molecular weight of 331.68 g/mol. Its IUPAC name is N-benzyl-2-chloro-3-nitro-6-(trifluoromethyl)pyridin-4-amine.

Molecular Properties

Compound NameN-benzyl-2-chloro-3-nitro-6-(trifluoromethyl)pyridin-4-amine
PubChem CID86614472
Molecular FormulaC13H9ClF3N3O2
Molecular Weight331.68 g/mol
Exact Mass331.03
IUPAC NameN-benzyl-2-chloro-3-nitro-6-(trifluoromethyl)pyridin-4-amine
SMILESO=[N+]([O-])c1c(NCc2ccccc2)cc(C(F)(F)F)nc1Cl
InChIInChI=1S/C13H9ClF3N3O2/c14-12-11(20(21)22)9(6-10(19-12)13(15,16)17)18-7-8-4-2-1-3-5-8/h1-6H,7H2,(H,18,19)
InChIKeyCRMMMUSYLFXFKZ-UHFFFAOYSA-N
XLogP4.27
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.68
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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-benzyl-2-chloro-3-nitro-6-(trifluoromethyl)pyridin-4-amine?
The IUPAC name of N-benzyl-2-chloro-3-nitro-6-(trifluoromethyl)pyridin-4-amine (CID 86614472) is N-benzyl-2-chloro-3-nitro-6-(trifluoromethyl)pyridin-4-amine.
What is the SMILES notation for N-benzyl-2-chloro-3-nitro-6-(trifluoromethyl)pyridin-4-amine?
The canonical SMILES for N-benzyl-2-chloro-3-nitro-6-(trifluoromethyl)pyridin-4-amine is O=[N+]([O-])c1c(NCc2ccccc2)cc(C(F)(F)F)nc1Cl.
What is the InChIKey of N-benzyl-2-chloro-3-nitro-6-(trifluoromethyl)pyridin-4-amine?
The InChIKey is CRMMMUSYLFXFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF3N3O2/c14-12-11(20(21)22)9(6-10(19-12)13(15,16)17)18-7-8-4-2-1-3-5-8/h1-6H,7H2,(H,18,19).
What are the key properties of N-benzyl-2-chloro-3-nitro-6-(trifluoromethyl)pyridin-4-amine?
N-benzyl-2-chloro-3-nitro-6-(trifluoromethyl)pyridin-4-amine has a molecular weight of 331.68 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-chloro-3-nitro-6-(trifluoromethyl)pyridin-4-amine is sourced from PubChem (CID 86614472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).