(1R)-1-(5-bromopyrimidin-4-yl)-N-chloro-2-(3,5-difluorophenyl)ethanamine

C12H9BrClF2N3 — CID 89370008

IUPAC(1R)-1-(5-bromopyrimidin-4-yl)-N-chloro-2-(3,5-difluorophenyl)ethanamine
SMILESFc1cc(F)cc(C[C@@H](NCl)c2ncncc2Br)c1
InChIInChI=1S/C12H9BrClF2N3/c13-10-5-17-6-18-12(10)11(19-14)3-7-1-8(15)4-9(16)2-7/h1-2,4-6,11,19H,3H2/t11-/m1/s1
InChIKeyIPVPJYQLLAKLET-LLVKDONJSA-N
MW348.58 g/mol
LogP3.54
Rot. Bonds4

About (1R)-1-(5-bromopyrimidin-4-yl)-N-chloro-2-(3,5-difluorophenyl)ethanamine

(1R)-1-(5-bromopyrimidin-4-yl)-N-chloro-2-(3,5-difluorophenyl)ethanamine (PubChem CID 89370008) has the molecular formula C12H9BrClF2N3 and a molecular weight of 348.58 g/mol. Its IUPAC name is (1R)-1-(5-bromopyrimidin-4-yl)-N-chloro-2-(3,5-difluorophenyl)ethanamine.

Molecular Properties

Compound Name(1R)-1-(5-bromopyrimidin-4-yl)-N-chloro-2-(3,5-difluorophenyl)ethanamine
PubChem CID89370008
Molecular FormulaC12H9BrClF2N3
Molecular Weight348.58 g/mol
Exact Mass346.96
IUPAC Name(1R)-1-(5-bromopyrimidin-4-yl)-N-chloro-2-(3,5-difluorophenyl)ethanamine
SMILESFc1cc(F)cc(C[C@@H](NCl)c2ncncc2Br)c1
InChIInChI=1S/C12H9BrClF2N3/c13-10-5-17-6-18-12(10)11(19-14)3-7-1-8(15)4-9(16)2-7/h1-2,4-6,11,19H,3H2/t11-/m1/s1
InChIKeyIPVPJYQLLAKLET-LLVKDONJSA-N
XLogP3.54
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.58
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-(5-bromopyrimidin-4-yl)-N-chloro-2-(3,5-difluorophenyl)ethanamine?
The IUPAC name of (1R)-1-(5-bromopyrimidin-4-yl)-N-chloro-2-(3,5-difluorophenyl)ethanamine (CID 89370008) is (1R)-1-(5-bromopyrimidin-4-yl)-N-chloro-2-(3,5-difluorophenyl)ethanamine.
What is the SMILES notation for (1R)-1-(5-bromopyrimidin-4-yl)-N-chloro-2-(3,5-difluorophenyl)ethanamine?
The canonical SMILES for (1R)-1-(5-bromopyrimidin-4-yl)-N-chloro-2-(3,5-difluorophenyl)ethanamine is Fc1cc(F)cc(C[C@@H](NCl)c2ncncc2Br)c1.
What is the InChIKey of (1R)-1-(5-bromopyrimidin-4-yl)-N-chloro-2-(3,5-difluorophenyl)ethanamine?
The InChIKey is IPVPJYQLLAKLET-LLVKDONJSA-N. The full InChI is InChI=1S/C12H9BrClF2N3/c13-10-5-17-6-18-12(10)11(19-14)3-7-1-8(15)4-9(16)2-7/h1-2,4-6,11,19H,3H2/t11-/m1/s1.
What are the key properties of (1R)-1-(5-bromopyrimidin-4-yl)-N-chloro-2-(3,5-difluorophenyl)ethanamine?
(1R)-1-(5-bromopyrimidin-4-yl)-N-chloro-2-(3,5-difluorophenyl)ethanamine has a molecular weight of 348.58 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(5-bromopyrimidin-4-yl)-N-chloro-2-(3,5-difluorophenyl)ethanamine is sourced from PubChem (CID 89370008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).