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

C13H11BrF3N3 — CID 103518072

IUPAC5-bromo-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyridine-3,4-diamine
SMILESNc1cncc(Br)c1NCc1ccccc1C(F)(F)F
InChIInChI=1S/C13H11BrF3N3/c14-10-6-19-7-11(18)12(10)20-5-8-3-1-2-4-9(8)13(15,16)17/h1-4,6-7H,5,18H2,(H,19,20)
InChIKeySVVBNSCCBSLMII-UHFFFAOYSA-N
MW346.15 g/mol
LogP4.06
Rot. Bonds3

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

5-bromo-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyridine-3,4-diamine (PubChem CID 103518072) has the molecular formula C13H11BrF3N3 and a molecular weight of 346.15 g/mol. Its IUPAC name is 5-bromo-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyridine-3,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyridine-3,4-diamine
PubChem CID103518072
Molecular FormulaC13H11BrF3N3
Molecular Weight346.15 g/mol
Exact Mass345.01
IUPAC Name5-bromo-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyridine-3,4-diamine
SMILESNc1cncc(Br)c1NCc1ccccc1C(F)(F)F
InChIInChI=1S/C13H11BrF3N3/c14-10-6-19-7-11(18)12(10)20-5-8-3-1-2-4-9(8)13(15,16)17/h1-4,6-7H,5,18H2,(H,19,20)
InChIKeySVVBNSCCBSLMII-UHFFFAOYSA-N
XLogP4.06
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.15
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Piperazine, 1-(3-amino-5-bromo-4-pyridyl)-4-(p-tolyl)-
CID 97232
N-[3-(3-bromo-4-methylanilino)-4-pyridinyl]-1,1,1-trifluoromethanesulfonamide
CID 76317626
N-[3-(4-bromo-3-methylanilino)-4-pyridinyl]-1,1,1-trifluoromethanesulfonamide
CID 76328514
N-[3-(4-fluorophenyl)propyl]-2-(trifluoromethyl)pyridin-4-amine
CID 166629584
N-[3-(trifluoromethyl)phenyl]pyridin-3-yl-amine
CID 82537489
4-bromo-N-(pyridin-3-ylmethyl)aniline
CID 742774
4-(3-Fluorophenyl)pyridin-3-amine
CID 71695412
N-[3-(trifluoromethyl)phenyl]pyridin-4-amine
CID 14855134
[(RS)-1-(5-bromo-pyridin-2-yl)-2,2,2-trifluoro-ethyl]-((RS)-4-pyrrolidin-3-yl-phenyl)-amine
CID 68325405
Pyridine, 3-amino-4-phenethylamino-
CID 67978
Pyridine, 4-amino-3-phenethylamino-
CID 76154
Pyridine, 3,5-diamino-4-(phenethylamino)-
CID 199347

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyridine-3,4-diamine?
The IUPAC name of 5-bromo-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyridine-3,4-diamine (CID 103518072) is 5-bromo-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyridine-3,4-diamine.
What is the SMILES notation for 5-bromo-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyridine-3,4-diamine?
The canonical SMILES for 5-bromo-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyridine-3,4-diamine is Nc1cncc(Br)c1NCc1ccccc1C(F)(F)F.
What is the InChIKey of 5-bromo-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyridine-3,4-diamine?
The InChIKey is SVVBNSCCBSLMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF3N3/c14-10-6-19-7-11(18)12(10)20-5-8-3-1-2-4-9(8)13(15,16)17/h1-4,6-7H,5,18H2,(H,19,20).
What are the key properties of 5-bromo-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyridine-3,4-diamine?
5-bromo-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyridine-3,4-diamine has a molecular weight of 346.15 g/mol, XLogP of 4.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyridine-3,4-diamine is sourced from PubChem (CID 103518072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).