3-[(aminodiazenyl)methyl]-6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromopyridine

C19H15BrF9N5 — CID 162590220

IUPAC3-[(aminodiazenyl)methyl]-6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromopyridine
SMILESN/N=N/Cc1ccc(N2CCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)nc1Br
InChIInChI=1S/C19H15BrF9N5/c20-15-10(8-31-33-30)1-2-14(32-15)34-4-3-16(9-34,19(27,28)29)11-5-12(17(21,22)23)7-13(6-11)18(24,25)26/h1-2,5-7H,3-4,8-9H2,(H2,30,31)
InChIKeyPPVFGFAPVULQNW-UHFFFAOYSA-N
MW564.25 g/mol
LogP6.42
Rot. Bonds4

About 3-[(aminodiazenyl)methyl]-6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromopyridine

3-[(aminodiazenyl)methyl]-6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromopyridine (PubChem CID 162590220) has the molecular formula C19H15BrF9N5 and a molecular weight of 564.25 g/mol. Its IUPAC name is 3-[(aminodiazenyl)methyl]-6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromopyridine.

Molecular Properties

Compound Name3-[(aminodiazenyl)methyl]-6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromopyridine
PubChem CID162590220
Molecular FormulaC19H15BrF9N5
Molecular Weight564.25 g/mol
Exact Mass563.04
IUPAC Name3-[(aminodiazenyl)methyl]-6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromopyridine
SMILESN/N=N/Cc1ccc(N2CCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)nc1Br
InChIInChI=1S/C19H15BrF9N5/c20-15-10(8-31-33-30)1-2-14(32-15)34-4-3-16(9-34,19(27,28)29)11-5-12(17(21,22)23)7-13(6-11)18(24,25)26/h1-2,5-7H,3-4,8-9H2,(H2,30,31)
InChIKeyPPVFGFAPVULQNW-UHFFFAOYSA-N
XLogP6.42
TPSA66.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.25
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 3-[(aminodiazenyl)methyl]-6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromopyridine?
The IUPAC name of 3-[(aminodiazenyl)methyl]-6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromopyridine (CID 162590220) is 3-[(aminodiazenyl)methyl]-6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromopyridine.
What is the SMILES notation for 3-[(aminodiazenyl)methyl]-6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromopyridine?
The canonical SMILES for 3-[(aminodiazenyl)methyl]-6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromopyridine is N/N=N/Cc1ccc(N2CCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)nc1Br.
What is the InChIKey of 3-[(aminodiazenyl)methyl]-6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromopyridine?
The InChIKey is PPVFGFAPVULQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrF9N5/c20-15-10(8-31-33-30)1-2-14(32-15)34-4-3-16(9-34,19(27,28)29)11-5-12(17(21,22)23)7-13(6-11)18(24,25)26/h1-2,5-7H,3-4,8-9H2,(H2,30,31).
What are the key properties of 3-[(aminodiazenyl)methyl]-6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromopyridine?
3-[(aminodiazenyl)methyl]-6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromopyridine has a molecular weight of 564.25 g/mol, XLogP of 6.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(aminodiazenyl)methyl]-6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromopyridine is sourced from PubChem (CID 162590220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).