3-[amino-(2-bromo-3,4-difluorophenyl)methyl]-5-chloropyridin-2-amine

C12H9BrClF2N3 — CID 107538682

IUPAC3-[amino-(2-bromo-3,4-difluorophenyl)methyl]-5-chloropyridin-2-amine
SMILESNc1ncc(Cl)cc1C(N)c1ccc(F)c(F)c1Br
InChIInChI=1S/C12H9BrClF2N3/c13-9-6(1-2-8(15)10(9)16)11(17)7-3-5(14)4-19-12(7)18/h1-4,11H,17H2,(H2,18,19)
InChIKeyWVRYVVQWCCIIQY-UHFFFAOYSA-N
MW348.58 g/mol
LogP3.41
Rot. Bonds2

About 3-[amino-(2-bromo-3,4-difluorophenyl)methyl]-5-chloropyridin-2-amine

3-[amino-(2-bromo-3,4-difluorophenyl)methyl]-5-chloropyridin-2-amine (PubChem CID 107538682) has the molecular formula C12H9BrClF2N3 and a molecular weight of 348.58 g/mol. Its IUPAC name is 3-[amino-(2-bromo-3,4-difluorophenyl)methyl]-5-chloropyridin-2-amine.

Molecular Properties

Compound Name3-[amino-(2-bromo-3,4-difluorophenyl)methyl]-5-chloropyridin-2-amine
PubChem CID107538682
Molecular FormulaC12H9BrClF2N3
Molecular Weight348.58 g/mol
Exact Mass346.96
IUPAC Name3-[amino-(2-bromo-3,4-difluorophenyl)methyl]-5-chloropyridin-2-amine
SMILESNc1ncc(Cl)cc1C(N)c1ccc(F)c(F)c1Br
InChIInChI=1S/C12H9BrClF2N3/c13-9-6(1-2-8(15)10(9)16)11(17)7-3-5(14)4-19-12(7)18/h1-4,11H,17H2,(H2,18,19)
InChIKeyWVRYVVQWCCIIQY-UHFFFAOYSA-N
XLogP3.41
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.58
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-[amino-(2,4,6-trifluorophenyl)methyl]-5-chloropyridin-2-amine
CID 107920558
(2-bromo-3,4-difluorophenyl)-(2-chlorophenyl)methanamine
CID 107538716
(2-bromo-3,4-difluorophenyl)-(2,3-difluoro-4-methylphenyl)methanamine
CID 107538714
1-(2-amino-5-chloro-3-pyridinyl)ethane-1,2-diamine
CID 55273513
(2-bromo-3,4-difluorophenyl)-(5-fluoro-2-methylphenyl)methanamine
CID 107538630
3-[(5-bromo-2-fluorophenyl)-(methylamino)methyl]-5-chloropyridin-2-amine
CID 114894706
(2-bromo-3,4-difluorophenyl)-(2-methylphenyl)methanamine
CID 107538762
(2-bromo-3,4-difluorophenyl)-(3-methoxypyrazin-2-yl)methanamine
CID 107538859
(2-bromo-3,4-difluorophenyl)-(5-ethoxy-3-pyridinyl)methanamine
CID 107538741
(1S)-1-(2-bromo-3,4-difluorophenyl)ethanamine
CID 103739050
1-(2-bromo-3,4-difluorophenyl)ethanamine
CID 84699199
5-chloro-3-(6-chloro-2,3-difluorophenyl)pyridin-2-amine
CID 114275267

Frequently Asked Questions

What is the IUPAC name of 3-[amino-(2-bromo-3,4-difluorophenyl)methyl]-5-chloropyridin-2-amine?
The IUPAC name of 3-[amino-(2-bromo-3,4-difluorophenyl)methyl]-5-chloropyridin-2-amine (CID 107538682) is 3-[amino-(2-bromo-3,4-difluorophenyl)methyl]-5-chloropyridin-2-amine.
What is the SMILES notation for 3-[amino-(2-bromo-3,4-difluorophenyl)methyl]-5-chloropyridin-2-amine?
The canonical SMILES for 3-[amino-(2-bromo-3,4-difluorophenyl)methyl]-5-chloropyridin-2-amine is Nc1ncc(Cl)cc1C(N)c1ccc(F)c(F)c1Br.
What is the InChIKey of 3-[amino-(2-bromo-3,4-difluorophenyl)methyl]-5-chloropyridin-2-amine?
The InChIKey is WVRYVVQWCCIIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClF2N3/c13-9-6(1-2-8(15)10(9)16)11(17)7-3-5(14)4-19-12(7)18/h1-4,11H,17H2,(H2,18,19).
What are the key properties of 3-[amino-(2-bromo-3,4-difluorophenyl)methyl]-5-chloropyridin-2-amine?
3-[amino-(2-bromo-3,4-difluorophenyl)methyl]-5-chloropyridin-2-amine has a molecular weight of 348.58 g/mol, XLogP of 3.41, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino-(2-bromo-3,4-difluorophenyl)methyl]-5-chloropyridin-2-amine is sourced from PubChem (CID 107538682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).