N-(6-chloro-3-nitro-2-pyridinyl)-2-(trifluoromethyl)-3H-benzimidazol-5-amine

C13H7ClF3N5O2 — CID 146338672

IUPACN-(6-chloro-3-nitro-2-pyridinyl)-2-(trifluoromethyl)-3H-benzimidazol-5-amine
SMILESO=[N+]([O-])c1ccc(Cl)nc1Nc1ccc2nc(C(F)(F)F)[nH]c2c1
InChIInChI=1S/C13H7ClF3N5O2/c14-10-4-3-9(22(23)24)11(21-10)18-6-1-2-7-8(5-6)20-12(19-7)13(15,16)17/h1-5H,(H,18,21)(H,19,20)
InChIKeyGIOZGTMCUWPSSJ-UHFFFAOYSA-N
MW357.68 g/mol
LogP4.28
Rot. Bonds3

About N-(6-chloro-3-nitro-2-pyridinyl)-2-(trifluoromethyl)-3H-benzimidazol-5-amine

N-(6-chloro-3-nitro-2-pyridinyl)-2-(trifluoromethyl)-3H-benzimidazol-5-amine (PubChem CID 146338672) has the molecular formula C13H7ClF3N5O2 and a molecular weight of 357.68 g/mol. Its IUPAC name is N-(6-chloro-3-nitro-2-pyridinyl)-2-(trifluoromethyl)-3H-benzimidazol-5-amine.

Molecular Properties

Compound NameN-(6-chloro-3-nitro-2-pyridinyl)-2-(trifluoromethyl)-3H-benzimidazol-5-amine
PubChem CID146338672
Molecular FormulaC13H7ClF3N5O2
Molecular Weight357.68 g/mol
Exact Mass357.02
IUPAC NameN-(6-chloro-3-nitro-2-pyridinyl)-2-(trifluoromethyl)-3H-benzimidazol-5-amine
SMILESO=[N+]([O-])c1ccc(Cl)nc1Nc1ccc2nc(C(F)(F)F)[nH]c2c1
InChIInChI=1S/C13H7ClF3N5O2/c14-10-4-3-9(22(23)24)11(21-10)18-6-1-2-7-8(5-6)20-12(19-7)13(15,16)17/h1-5H,(H,18,21)(H,19,20)
InChIKeyGIOZGTMCUWPSSJ-UHFFFAOYSA-N
XLogP4.28
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.68
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(6-chloro-3-nitro-2-pyridinyl)-2-(trifluoromethyl)-3H-benzimidazol-5-amine?
The IUPAC name of N-(6-chloro-3-nitro-2-pyridinyl)-2-(trifluoromethyl)-3H-benzimidazol-5-amine (CID 146338672) is N-(6-chloro-3-nitro-2-pyridinyl)-2-(trifluoromethyl)-3H-benzimidazol-5-amine.
What is the SMILES notation for N-(6-chloro-3-nitro-2-pyridinyl)-2-(trifluoromethyl)-3H-benzimidazol-5-amine?
The canonical SMILES for N-(6-chloro-3-nitro-2-pyridinyl)-2-(trifluoromethyl)-3H-benzimidazol-5-amine is O=[N+]([O-])c1ccc(Cl)nc1Nc1ccc2nc(C(F)(F)F)[nH]c2c1.
What is the InChIKey of N-(6-chloro-3-nitro-2-pyridinyl)-2-(trifluoromethyl)-3H-benzimidazol-5-amine?
The InChIKey is GIOZGTMCUWPSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClF3N5O2/c14-10-4-3-9(22(23)24)11(21-10)18-6-1-2-7-8(5-6)20-12(19-7)13(15,16)17/h1-5H,(H,18,21)(H,19,20).
What are the key properties of N-(6-chloro-3-nitro-2-pyridinyl)-2-(trifluoromethyl)-3H-benzimidazol-5-amine?
N-(6-chloro-3-nitro-2-pyridinyl)-2-(trifluoromethyl)-3H-benzimidazol-5-amine has a molecular weight of 357.68 g/mol, XLogP of 4.28, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-3-nitro-2-pyridinyl)-2-(trifluoromethyl)-3H-benzimidazol-5-amine is sourced from PubChem (CID 146338672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).