3-bromo-2-N-[4-(trifluoromethyl)phenyl]pyridine-2,5-diamine

C12H9BrF3N3 — CID 79532026

IUPAC3-bromo-2-N-[4-(trifluoromethyl)phenyl]pyridine-2,5-diamine
SMILESNc1cnc(Nc2ccc(C(F)(F)F)cc2)c(Br)c1
InChIInChI=1S/C12H9BrF3N3/c13-10-5-8(17)6-18-11(10)19-9-3-1-7(2-4-9)12(14,15)16/h1-6H,17H2,(H,18,19)
InChIKeyOSCRGDZLRFXQKE-UHFFFAOYSA-N
MW332.12 g/mol
LogP4.19
Rot. Bonds2

About 3-bromo-2-N-[4-(trifluoromethyl)phenyl]pyridine-2,5-diamine

3-bromo-2-N-[4-(trifluoromethyl)phenyl]pyridine-2,5-diamine (PubChem CID 79532026) has the molecular formula C12H9BrF3N3 and a molecular weight of 332.12 g/mol. Its IUPAC name is 3-bromo-2-N-[4-(trifluoromethyl)phenyl]pyridine-2,5-diamine.

Molecular Properties

Compound Name3-bromo-2-N-[4-(trifluoromethyl)phenyl]pyridine-2,5-diamine
PubChem CID79532026
Molecular FormulaC12H9BrF3N3
Molecular Weight332.12 g/mol
Exact Mass330.99
IUPAC Name3-bromo-2-N-[4-(trifluoromethyl)phenyl]pyridine-2,5-diamine
SMILESNc1cnc(Nc2ccc(C(F)(F)F)cc2)c(Br)c1
InChIInChI=1S/C12H9BrF3N3/c13-10-5-8(17)6-18-11(10)19-9-3-1-7(2-4-9)12(14,15)16/h1-6H,17H2,(H,18,19)
InChIKeyOSCRGDZLRFXQKE-UHFFFAOYSA-N
XLogP4.19
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.12
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-N-[4-(trifluoromethyl)phenyl]pyridine-2,5-diamine?
The IUPAC name of 3-bromo-2-N-[4-(trifluoromethyl)phenyl]pyridine-2,5-diamine (CID 79532026) is 3-bromo-2-N-[4-(trifluoromethyl)phenyl]pyridine-2,5-diamine.
What is the SMILES notation for 3-bromo-2-N-[4-(trifluoromethyl)phenyl]pyridine-2,5-diamine?
The canonical SMILES for 3-bromo-2-N-[4-(trifluoromethyl)phenyl]pyridine-2,5-diamine is Nc1cnc(Nc2ccc(C(F)(F)F)cc2)c(Br)c1.
What is the InChIKey of 3-bromo-2-N-[4-(trifluoromethyl)phenyl]pyridine-2,5-diamine?
The InChIKey is OSCRGDZLRFXQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF3N3/c13-10-5-8(17)6-18-11(10)19-9-3-1-7(2-4-9)12(14,15)16/h1-6H,17H2,(H,18,19).
What are the key properties of 3-bromo-2-N-[4-(trifluoromethyl)phenyl]pyridine-2,5-diamine?
3-bromo-2-N-[4-(trifluoromethyl)phenyl]pyridine-2,5-diamine has a molecular weight of 332.12 g/mol, XLogP of 4.19, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-N-[4-(trifluoromethyl)phenyl]pyridine-2,5-diamine is sourced from PubChem (CID 79532026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).