(1S)-1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine;hydrochloride

C13H11Br2ClF2N2 — CID 90375872

IUPAC(1S)-1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine;hydrochloride
SMILESCl.N[C@@H](Cc1cc(F)cc(F)c1)c1nc(Br)ccc1Br
InChIInChI=1S/C13H10Br2F2N2.ClH/c14-10-1-2-12(15)19-13(10)11(18)5-7-3-8(16)6-9(17)4-7;/h1-4,6,11H,5,18H2;1H/t11-;/m0./s1
InChIKeyQTRLFOHPEGGQJJ-MERQFXBCSA-N
MW428.50 g/mol
LogP4.55
Rot. Bonds3

About (1S)-1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine;hydrochloride

(1S)-1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine;hydrochloride (PubChem CID 90375872) has the molecular formula C13H11Br2ClF2N2 and a molecular weight of 428.50 g/mol. Its IUPAC name is (1S)-1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine;hydrochloride
PubChem CID90375872
Molecular FormulaC13H11Br2ClF2N2
Molecular Weight428.50 g/mol
Exact Mass425.89
IUPAC Name(1S)-1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine;hydrochloride
SMILESCl.N[C@@H](Cc1cc(F)cc(F)c1)c1nc(Br)ccc1Br
InChIInChI=1S/C13H10Br2F2N2.ClH/c14-10-1-2-12(15)19-13(10)11(18)5-7-3-8(16)6-9(17)4-7;/h1-4,6,11H,5,18H2;1H/t11-;/m0./s1
InChIKeyQTRLFOHPEGGQJJ-MERQFXBCSA-N
XLogP4.55
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Bromo-6-phenylpyridine
CID 568679
(1S)-N-[(6-bromo-2-pyridinyl)methyl]-2-phenylcyclopropan-1-amine
CID 87502497
US10246456, Example 439
CID 118663578
(E)-N-benzhydryl-1-(3,6-dibromopyridin-2-yl)methanimine
CID 139416254
3-[5-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-(4-fluorophenyl)-2-methylpyridine
CID 171347794
6-(4-bromophenyl)-3-[5-(3,5-difluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-methylpyridine
CID 171354679
2-(Aminomethyl)-6-phenylpyridine
CID 15773116
tert-Butyl (S)-(1-(3,6-dibromopyridin-2-yl)-2-(3,5-difluorophenyl)ethyl)carbamate
CID 90290190
1-(3,6-Dibromopyridin-2-yl)-2-(3,5-difluorophenyl)ethan-1-amine
CID 123767101
P3G8CF4Z9J
CID 139544206
2-Bromo-6-[difluoro(phenyl)methyl]pyridine
CID 155858647
2-Bromo-4-(4-fluorophenyl)-6-methylpyridine
CID 83661899

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine;hydrochloride?
The IUPAC name of (1S)-1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine;hydrochloride (CID 90375872) is (1S)-1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine;hydrochloride.
What is the SMILES notation for (1S)-1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine;hydrochloride?
The canonical SMILES for (1S)-1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine;hydrochloride is Cl.N[C@@H](Cc1cc(F)cc(F)c1)c1nc(Br)ccc1Br.
What is the InChIKey of (1S)-1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine;hydrochloride?
The InChIKey is QTRLFOHPEGGQJJ-MERQFXBCSA-N. The full InChI is InChI=1S/C13H10Br2F2N2.ClH/c14-10-1-2-12(15)19-13(10)11(18)5-7-3-8(16)6-9(17)4-7;/h1-4,6,11H,5,18H2;1H/t11-;/m0./s1.
What are the key properties of (1S)-1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine;hydrochloride?
(1S)-1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine;hydrochloride has a molecular weight of 428.50 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine;hydrochloride is sourced from PubChem (CID 90375872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).