[6-(5-bromo-6-fluoro-2-pyridinyl)-6-chlorocyclohexa-2,4-dien-1-yl]methanamine

C12H11BrClFN2 — CID 141299057

IUPAC[6-(5-bromo-6-fluoro-2-pyridinyl)-6-chlorocyclohexa-2,4-dien-1-yl]methanamine
SMILESNCC1C=CC=CC1(Cl)c1ccc(Br)c(F)n1
InChIInChI=1S/C12H11BrClFN2/c13-9-4-5-10(17-11(9)15)12(14)6-2-1-3-8(12)7-16/h1-6,8H,7,16H2
InChIKeyHEZNBFNENHKLAA-UHFFFAOYSA-N
MW317.59 g/mol
LogP3.12
Rot. Bonds2

About [6-(5-bromo-6-fluoro-2-pyridinyl)-6-chlorocyclohexa-2,4-dien-1-yl]methanamine

[6-(5-bromo-6-fluoro-2-pyridinyl)-6-chlorocyclohexa-2,4-dien-1-yl]methanamine (PubChem CID 141299057) has the molecular formula C12H11BrClFN2 and a molecular weight of 317.59 g/mol. Its IUPAC name is [6-(5-bromo-6-fluoro-2-pyridinyl)-6-chlorocyclohexa-2,4-dien-1-yl]methanamine.

Molecular Properties

Compound Name[6-(5-bromo-6-fluoro-2-pyridinyl)-6-chlorocyclohexa-2,4-dien-1-yl]methanamine
PubChem CID141299057
Molecular FormulaC12H11BrClFN2
Molecular Weight317.59 g/mol
Exact Mass315.98
IUPAC Name[6-(5-bromo-6-fluoro-2-pyridinyl)-6-chlorocyclohexa-2,4-dien-1-yl]methanamine
SMILESNCC1C=CC=CC1(Cl)c1ccc(Br)c(F)n1
InChIInChI=1S/C12H11BrClFN2/c13-9-4-5-10(17-11(9)15)12(14)6-2-1-3-8(12)7-16/h1-6,8H,7,16H2
InChIKeyHEZNBFNENHKLAA-UHFFFAOYSA-N
XLogP3.12
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.59
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-(5-bromo-6-fluoro-2-pyridinyl)-6-chlorocyclohexa-2,4-dien-1-yl]methanamine?
The IUPAC name of [6-(5-bromo-6-fluoro-2-pyridinyl)-6-chlorocyclohexa-2,4-dien-1-yl]methanamine (CID 141299057) is [6-(5-bromo-6-fluoro-2-pyridinyl)-6-chlorocyclohexa-2,4-dien-1-yl]methanamine.
What is the SMILES notation for [6-(5-bromo-6-fluoro-2-pyridinyl)-6-chlorocyclohexa-2,4-dien-1-yl]methanamine?
The canonical SMILES for [6-(5-bromo-6-fluoro-2-pyridinyl)-6-chlorocyclohexa-2,4-dien-1-yl]methanamine is NCC1C=CC=CC1(Cl)c1ccc(Br)c(F)n1.
What is the InChIKey of [6-(5-bromo-6-fluoro-2-pyridinyl)-6-chlorocyclohexa-2,4-dien-1-yl]methanamine?
The InChIKey is HEZNBFNENHKLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClFN2/c13-9-4-5-10(17-11(9)15)12(14)6-2-1-3-8(12)7-16/h1-6,8H,7,16H2.
What are the key properties of [6-(5-bromo-6-fluoro-2-pyridinyl)-6-chlorocyclohexa-2,4-dien-1-yl]methanamine?
[6-(5-bromo-6-fluoro-2-pyridinyl)-6-chlorocyclohexa-2,4-dien-1-yl]methanamine has a molecular weight of 317.59 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(5-bromo-6-fluoro-2-pyridinyl)-6-chlorocyclohexa-2,4-dien-1-yl]methanamine is sourced from PubChem (CID 141299057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).