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

C12H15Cl3N2 — CID 102751116

IUPAC4-methyl-1-(3,5,6-trichloro-2-pyridinyl)azepane
SMILESCC1CCCN(c2nc(Cl)c(Cl)cc2Cl)CC1
InChIInChI=1S/C12H15Cl3N2/c1-8-3-2-5-17(6-4-8)12-10(14)7-9(13)11(15)16-12/h7-8H,2-6H2,1H3
InChIKeyNHTVZBIEIXMPGV-UHFFFAOYSA-N
MW293.62 g/mol
LogP4.67
Rot. Bonds1

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

4-methyl-1-(3,5,6-trichloro-2-pyridinyl)azepane (PubChem CID 102751116) has the molecular formula C12H15Cl3N2 and a molecular weight of 293.62 g/mol. Its IUPAC name is 4-methyl-1-(3,5,6-trichloro-2-pyridinyl)azepane.

Molecular Properties

Compound Name4-methyl-1-(3,5,6-trichloro-2-pyridinyl)azepane
PubChem CID102751116
Molecular FormulaC12H15Cl3N2
Molecular Weight293.62 g/mol
Exact Mass292.03
IUPAC Name4-methyl-1-(3,5,6-trichloro-2-pyridinyl)azepane
SMILESCC1CCCN(c2nc(Cl)c(Cl)cc2Cl)CC1
InChIInChI=1S/C12H15Cl3N2/c1-8-3-2-5-17(6-4-8)12-10(14)7-9(13)11(15)16-12/h7-8H,2-6H2,1H3
InChIKeyNHTVZBIEIXMPGV-UHFFFAOYSA-N
XLogP4.67
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.62
LogP ≤ 54.67
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

4-propyl-1-(3,5,6-trichloro-2-pyridinyl)azepane
CID 102751213
1-(3,5,6-trichloro-2-pyridinyl)piperidin-4-ol
CID 102750128
2,3,5-trichloro-6-(3,4-dimethylpiperidin-1-yl)pyridine
CID 102752005
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-methyl-4-(3,5,6-trichloro-2-pyridinyl)piperazine
CID 102750107
[1-(3,5,6-trichloro-2-pyridinyl)piperidin-3-yl]methanol
CID 102750420
4-chloro-6-(4-methylazepan-1-yl)pyrimidin-5-amine
CID 63623719
1-(3,5,6-trichloro-2-pyridinyl)piperazine
CID 103607077
3-(3,5,6-trichloro-2-pyridinyl)-1,2,4,5-tetrahydro-3-benzazepine
CID 102751220
2,5-dichloro-4-(3-methylpiperidin-1-yl)pyrimidine
CID 79633490
1-(2-chloro-5-nitropyrimidin-4-yl)-4-methylazepane
CID 114043306

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(3,5,6-trichloro-2-pyridinyl)azepane?
The IUPAC name of 4-methyl-1-(3,5,6-trichloro-2-pyridinyl)azepane (CID 102751116) is 4-methyl-1-(3,5,6-trichloro-2-pyridinyl)azepane.
What is the SMILES notation for 4-methyl-1-(3,5,6-trichloro-2-pyridinyl)azepane?
The canonical SMILES for 4-methyl-1-(3,5,6-trichloro-2-pyridinyl)azepane is CC1CCCN(c2nc(Cl)c(Cl)cc2Cl)CC1.
What is the InChIKey of 4-methyl-1-(3,5,6-trichloro-2-pyridinyl)azepane?
The InChIKey is NHTVZBIEIXMPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl3N2/c1-8-3-2-5-17(6-4-8)12-10(14)7-9(13)11(15)16-12/h7-8H,2-6H2,1H3.
What are the key properties of 4-methyl-1-(3,5,6-trichloro-2-pyridinyl)azepane?
4-methyl-1-(3,5,6-trichloro-2-pyridinyl)azepane has a molecular weight of 293.62 g/mol, XLogP of 4.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(3,5,6-trichloro-2-pyridinyl)azepane is sourced from PubChem (CID 102751116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).