6-nitro-N-(4,4,4-trifluorobutyl)pyridin-3-amine

C9H10F3N3O2 — CID 79040122

IUPAC6-nitro-N-(4,4,4-trifluorobutyl)pyridin-3-amine
SMILESO=[N+]([O-])c1ccc(NCCCC(F)(F)F)cn1
InChIInChI=1S/C9H10F3N3O2/c10-9(11,12)4-1-5-13-7-2-3-8(14-6-7)15(16)17/h2-3,6,13H,1,4-5H2
InChIKeyHANLDBXJZZFWLZ-UHFFFAOYSA-N
MW249.19 g/mol
LogP2.74
Rot. Bonds5

About 6-nitro-N-(4,4,4-trifluorobutyl)pyridin-3-amine

6-nitro-N-(4,4,4-trifluorobutyl)pyridin-3-amine (PubChem CID 79040122) has the molecular formula C9H10F3N3O2 and a molecular weight of 249.19 g/mol. Its IUPAC name is 6-nitro-N-(4,4,4-trifluorobutyl)pyridin-3-amine.

Molecular Properties

Compound Name6-nitro-N-(4,4,4-trifluorobutyl)pyridin-3-amine
PubChem CID79040122
Molecular FormulaC9H10F3N3O2
Molecular Weight249.19 g/mol
Exact Mass249.07
IUPAC Name6-nitro-N-(4,4,4-trifluorobutyl)pyridin-3-amine
SMILESO=[N+]([O-])c1ccc(NCCCC(F)(F)F)cn1
InChIInChI=1S/C9H10F3N3O2/c10-9(11,12)4-1-5-13-7-2-3-8(14-6-7)15(16)17/h2-3,6,13H,1,4-5H2
InChIKeyHANLDBXJZZFWLZ-UHFFFAOYSA-N
XLogP2.74
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 6-nitro-N-(4,4,4-trifluorobutyl)pyridin-3-amine?
The IUPAC name of 6-nitro-N-(4,4,4-trifluorobutyl)pyridin-3-amine (CID 79040122) is 6-nitro-N-(4,4,4-trifluorobutyl)pyridin-3-amine.
What is the SMILES notation for 6-nitro-N-(4,4,4-trifluorobutyl)pyridin-3-amine?
The canonical SMILES for 6-nitro-N-(4,4,4-trifluorobutyl)pyridin-3-amine is O=[N+]([O-])c1ccc(NCCCC(F)(F)F)cn1.
What is the InChIKey of 6-nitro-N-(4,4,4-trifluorobutyl)pyridin-3-amine?
The InChIKey is HANLDBXJZZFWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O2/c10-9(11,12)4-1-5-13-7-2-3-8(14-6-7)15(16)17/h2-3,6,13H,1,4-5H2.
What are the key properties of 6-nitro-N-(4,4,4-trifluorobutyl)pyridin-3-amine?
6-nitro-N-(4,4,4-trifluorobutyl)pyridin-3-amine has a molecular weight of 249.19 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-N-(4,4,4-trifluorobutyl)pyridin-3-amine is sourced from PubChem (CID 79040122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).