4-propyl-1-(3,5,6-trichloro-2-pyridinyl)azepane

C14H19Cl3N2 — CID 102751213

IUPAC4-propyl-1-(3,5,6-trichloro-2-pyridinyl)azepane
SMILESCCCC1CCCN(c2nc(Cl)c(Cl)cc2Cl)CC1
InChIInChI=1S/C14H19Cl3N2/c1-2-4-10-5-3-7-19(8-6-10)14-12(16)9-11(15)13(17)18-14/h9-10H,2-8H2,1H3
InChIKeyTYGDEVGLCAMSRD-UHFFFAOYSA-N
MW321.68 g/mol
LogP5.45
Rot. Bonds3

About 4-propyl-1-(3,5,6-trichloro-2-pyridinyl)azepane

4-propyl-1-(3,5,6-trichloro-2-pyridinyl)azepane (PubChem CID 102751213) has the molecular formula C14H19Cl3N2 and a molecular weight of 321.68 g/mol. Its IUPAC name is 4-propyl-1-(3,5,6-trichloro-2-pyridinyl)azepane.

Molecular Properties

Compound Name4-propyl-1-(3,5,6-trichloro-2-pyridinyl)azepane
PubChem CID102751213
Molecular FormulaC14H19Cl3N2
Molecular Weight321.68 g/mol
Exact Mass320.06
IUPAC Name4-propyl-1-(3,5,6-trichloro-2-pyridinyl)azepane
SMILESCCCC1CCCN(c2nc(Cl)c(Cl)cc2Cl)CC1
InChIInChI=1S/C14H19Cl3N2/c1-2-4-10-5-3-7-19(8-6-10)14-12(16)9-11(15)13(17)18-14/h9-10H,2-8H2,1H3
InChIKeyTYGDEVGLCAMSRD-UHFFFAOYSA-N
XLogP5.45
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.68
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,5-dichloro-N-methyl-6-(4-propylazepan-1-yl)pyridin-2-amine
CID 102758516
4-methyl-1-(3,5,6-trichloro-2-pyridinyl)azepane
CID 102751116
3,5-dichloro-N-methyl-6-(4-propylpiperidin-1-yl)pyridin-2-amine
CID 102757811
[1-(3,5,6-trichloro-2-pyridinyl)piperidin-3-yl]methanol
CID 102750420
1-(3,5,6-trichloro-2-pyridinyl)piperidin-4-ol
CID 102750128
1-methyl-4-(3,5,6-trichloro-2-pyridinyl)piperazine
CID 102750107
2,3,5-trichloro-6-(4-methoxypiperidin-1-yl)pyridine
CID 102750334
1-(3,5,6-trichloro-2-pyridinyl)piperidin-3-ol
CID 102750356
1-(3-bromo-5-methyl-2-pyridinyl)-4-propylazepane
CID 105367961
5-chloro-6-(4-propylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 55049889
4-chloro-2-(4-propylazepan-1-yl)-1,3-thiazole-5-carbaldehyde
CID 80687435
4-bromo-2-(4-propylazepan-1-yl)-1,3-thiazole
CID 79398816

Frequently Asked Questions

What is the IUPAC name of 4-propyl-1-(3,5,6-trichloro-2-pyridinyl)azepane?
The IUPAC name of 4-propyl-1-(3,5,6-trichloro-2-pyridinyl)azepane (CID 102751213) is 4-propyl-1-(3,5,6-trichloro-2-pyridinyl)azepane.
What is the SMILES notation for 4-propyl-1-(3,5,6-trichloro-2-pyridinyl)azepane?
The canonical SMILES for 4-propyl-1-(3,5,6-trichloro-2-pyridinyl)azepane is CCCC1CCCN(c2nc(Cl)c(Cl)cc2Cl)CC1.
What is the InChIKey of 4-propyl-1-(3,5,6-trichloro-2-pyridinyl)azepane?
The InChIKey is TYGDEVGLCAMSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl3N2/c1-2-4-10-5-3-7-19(8-6-10)14-12(16)9-11(15)13(17)18-14/h9-10H,2-8H2,1H3.
What are the key properties of 4-propyl-1-(3,5,6-trichloro-2-pyridinyl)azepane?
4-propyl-1-(3,5,6-trichloro-2-pyridinyl)azepane has a molecular weight of 321.68 g/mol, XLogP of 5.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-1-(3,5,6-trichloro-2-pyridinyl)azepane is sourced from PubChem (CID 102751213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).