2-bromo-4-[2-[3-(trifluoromethyl)phenyl]ethenyl]pyridine;4-[2-[3-(trifluoromethyl)phenyl]ethenyl]pyridin-2-amine

C28H20BrF6N3 — CID 157366596

IUPAC2-bromo-4-[2-[3-(trifluoromethyl)phenyl]ethenyl]pyridine;4-[2-[3-(trifluoromethyl)phenyl]ethenyl]pyridin-2-amine
SMILESFC(F)(F)c1cccc(C=Cc2ccnc(Br)c2)c1.Nc1cc(C=Cc2cccc(C(F)(F)F)c2)ccn1
InChIInChI=1S/C14H9BrF3N.C14H11F3N2/c15-13-9-11(6-7-19-13)5-4-10-2-1-3-12(8-10)14(16,17)18;15-14(16,17)12-3-1-2-10(8-12)4-5-11-6-7-19-13(18)9-11/h1-9H;1-9H,(H2,18,19)
InChIKeyBJGHRZSZRHYULT-UHFFFAOYSA-N
MW592.38 g/mol
LogP8.89
Rot. Bonds4

About 2-bromo-4-[2-[3-(trifluoromethyl)phenyl]ethenyl]pyridine;4-[2-[3-(trifluoromethyl)phenyl]ethenyl]pyridin-2-amine

2-bromo-4-[2-[3-(trifluoromethyl)phenyl]ethenyl]pyridine;4-[2-[3-(trifluoromethyl)phenyl]ethenyl]pyridin-2-amine (PubChem CID 157366596) has the molecular formula C28H20BrF6N3 and a molecular weight of 592.38 g/mol. Its IUPAC name is 2-bromo-4-[2-[3-(trifluoromethyl)phenyl]ethenyl]pyridine;4-[2-[3-(trifluoromethyl)phenyl]ethenyl]pyridin-2-amine.

Molecular Properties

Compound Name2-bromo-4-[2-[3-(trifluoromethyl)phenyl]ethenyl]pyridine;4-[2-[3-(trifluoromethyl)phenyl]ethenyl]pyridin-2-amine
PubChem CID157366596
Molecular FormulaC28H20BrF6N3
Molecular Weight592.38 g/mol
Exact Mass591.07
IUPAC Name2-bromo-4-[2-[3-(trifluoromethyl)phenyl]ethenyl]pyridine;4-[2-[3-(trifluoromethyl)phenyl]ethenyl]pyridin-2-amine
SMILESFC(F)(F)c1cccc(C=Cc2ccnc(Br)c2)c1.Nc1cc(C=Cc2cccc(C(F)(F)F)c2)ccn1
InChIInChI=1S/C14H9BrF3N.C14H11F3N2/c15-13-9-11(6-7-19-13)5-4-10-2-1-3-12(8-10)14(16,17)18;15-14(16,17)12-3-1-2-10(8-12)4-5-11-6-7-19-13(18)9-11/h1-9H;1-9H,(H2,18,19)
InChIKeyBJGHRZSZRHYULT-UHFFFAOYSA-N
XLogP8.89
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.38
LogP ≤ 58.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

6-[1-Pyridin-3-yl-2-[2-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]pyridin-2-amine
CID 137644191
N-(4-(trifluoromethyl)phenyl)-4-(2-(4-(trifluoromethyl)phenylamino)pyridin-4-yl)pyridin-2-amine
CID 9826147
N-(3-(trifluoromethyl)phenyl)-4-(2-(3-(trifluoromethyl)phenylamino)pyridin-4-yl)pyridin-2-amine
CID 9982333
5-Bromo-3-(pyridin-3-yl)pyridin-2-amine
CID 119084821
5-{3-[6-Methyl-4-(4-trifluoromethyl-phenyl)-pyridin-2-yl]-phenyl}-pyridin-2-ylamine
CID 60209373
5-{3-[6-Trifluoromethyl-4-(4-trifluoromethyl-phenyl)-pyridin-2-yl]-phenyl}-pyridin-2-ylamine
CID 60209453
(Z)-N-(5-bromopyridin-2-yl)benzene-1-carboximidamide
CID 119056719
5-bromo-N-[[3-(trifluoromethyl)phenyl]methyl]pyridin-2-amine
CID 29555053
5-pyridin-3-yl-N-[[3-(trifluoromethyl)phenyl]methyl]pyridin-2-amine
CID 126469637
1-phenyl-N'-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyridin-2-yl]propane-1,3-diamine
CID 9933363
3-phenyl-1-N-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]propane-1,2-diamine
CID 21266530
5-[3-(6'-Methyl-6-trifluoromethyl-[3,4']bipyridinyl-2'-yl)-phenyl]-pyridin-2-ylamine
CID 25096945

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[2-[3-(trifluoromethyl)phenyl]ethenyl]pyridine;4-[2-[3-(trifluoromethyl)phenyl]ethenyl]pyridin-2-amine?
The IUPAC name of 2-bromo-4-[2-[3-(trifluoromethyl)phenyl]ethenyl]pyridine;4-[2-[3-(trifluoromethyl)phenyl]ethenyl]pyridin-2-amine (CID 157366596) is 2-bromo-4-[2-[3-(trifluoromethyl)phenyl]ethenyl]pyridine;4-[2-[3-(trifluoromethyl)phenyl]ethenyl]pyridin-2-amine.
What is the SMILES notation for 2-bromo-4-[2-[3-(trifluoromethyl)phenyl]ethenyl]pyridine;4-[2-[3-(trifluoromethyl)phenyl]ethenyl]pyridin-2-amine?
The canonical SMILES for 2-bromo-4-[2-[3-(trifluoromethyl)phenyl]ethenyl]pyridine;4-[2-[3-(trifluoromethyl)phenyl]ethenyl]pyridin-2-amine is FC(F)(F)c1cccc(C=Cc2ccnc(Br)c2)c1.Nc1cc(C=Cc2cccc(C(F)(F)F)c2)ccn1.
What is the InChIKey of 2-bromo-4-[2-[3-(trifluoromethyl)phenyl]ethenyl]pyridine;4-[2-[3-(trifluoromethyl)phenyl]ethenyl]pyridin-2-amine?
The InChIKey is BJGHRZSZRHYULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrF3N.C14H11F3N2/c15-13-9-11(6-7-19-13)5-4-10-2-1-3-12(8-10)14(16,17)18;15-14(16,17)12-3-1-2-10(8-12)4-5-11-6-7-19-13(18)9-11/h1-9H;1-9H,(H2,18,19).
What are the key properties of 2-bromo-4-[2-[3-(trifluoromethyl)phenyl]ethenyl]pyridine;4-[2-[3-(trifluoromethyl)phenyl]ethenyl]pyridin-2-amine?
2-bromo-4-[2-[3-(trifluoromethyl)phenyl]ethenyl]pyridine;4-[2-[3-(trifluoromethyl)phenyl]ethenyl]pyridin-2-amine has a molecular weight of 592.38 g/mol, XLogP of 8.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[2-[3-(trifluoromethyl)phenyl]ethenyl]pyridine;4-[2-[3-(trifluoromethyl)phenyl]ethenyl]pyridin-2-amine is sourced from PubChem (CID 157366596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).