4-[2,4-difluoro-6-(2-methoxyethoxy)heptan-3-yl]-1-methyl-3,6-dihydro-2H-pyridine

C16H29F2NO2 — CID 139566256

IUPAC4-[2,4-difluoro-6-(2-methoxyethoxy)heptan-3-yl]-1-methyl-3,6-dihydro-2H-pyridine
SMILESCOCCOC(C)CC(F)C(C1=CCN(C)CC1)C(C)F
InChIInChI=1S/C16H29F2NO2/c1-12(21-10-9-20-4)11-15(18)16(13(2)17)14-5-7-19(3)8-6-14/h5,12-13,15-16H,6-11H2,1-4H3
InChIKeyKKVMBLKRVGJNCQ-UHFFFAOYSA-N
MW305.41 g/mol
LogP3.00
Rot. Bonds9

About 4-[2,4-difluoro-6-(2-methoxyethoxy)heptan-3-yl]-1-methyl-3,6-dihydro-2H-pyridine

4-[2,4-difluoro-6-(2-methoxyethoxy)heptan-3-yl]-1-methyl-3,6-dihydro-2H-pyridine (PubChem CID 139566256) has the molecular formula C16H29F2NO2 and a molecular weight of 305.41 g/mol. Its IUPAC name is 4-[2,4-difluoro-6-(2-methoxyethoxy)heptan-3-yl]-1-methyl-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name4-[2,4-difluoro-6-(2-methoxyethoxy)heptan-3-yl]-1-methyl-3,6-dihydro-2H-pyridine
PubChem CID139566256
Molecular FormulaC16H29F2NO2
Molecular Weight305.41 g/mol
Exact Mass305.22
IUPAC Name4-[2,4-difluoro-6-(2-methoxyethoxy)heptan-3-yl]-1-methyl-3,6-dihydro-2H-pyridine
SMILESCOCCOC(C)CC(F)C(C1=CCN(C)CC1)C(C)F
InChIInChI=1S/C16H29F2NO2/c1-12(21-10-9-20-4)11-15(18)16(13(2)17)14-5-7-19(3)8-6-14/h5,12-13,15-16H,6-11H2,1-4H3
InChIKeyKKVMBLKRVGJNCQ-UHFFFAOYSA-N
XLogP3.00
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.41
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2,4-difluoro-6-(2-methoxyethoxy)heptan-3-yl]-1-methyl-3,6-dihydro-2H-pyridine?
The IUPAC name of 4-[2,4-difluoro-6-(2-methoxyethoxy)heptan-3-yl]-1-methyl-3,6-dihydro-2H-pyridine (CID 139566256) is 4-[2,4-difluoro-6-(2-methoxyethoxy)heptan-3-yl]-1-methyl-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 4-[2,4-difluoro-6-(2-methoxyethoxy)heptan-3-yl]-1-methyl-3,6-dihydro-2H-pyridine?
The canonical SMILES for 4-[2,4-difluoro-6-(2-methoxyethoxy)heptan-3-yl]-1-methyl-3,6-dihydro-2H-pyridine is COCCOC(C)CC(F)C(C1=CCN(C)CC1)C(C)F.
What is the InChIKey of 4-[2,4-difluoro-6-(2-methoxyethoxy)heptan-3-yl]-1-methyl-3,6-dihydro-2H-pyridine?
The InChIKey is KKVMBLKRVGJNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F2NO2/c1-12(21-10-9-20-4)11-15(18)16(13(2)17)14-5-7-19(3)8-6-14/h5,12-13,15-16H,6-11H2,1-4H3.
What are the key properties of 4-[2,4-difluoro-6-(2-methoxyethoxy)heptan-3-yl]-1-methyl-3,6-dihydro-2H-pyridine?
4-[2,4-difluoro-6-(2-methoxyethoxy)heptan-3-yl]-1-methyl-3,6-dihydro-2H-pyridine has a molecular weight of 305.41 g/mol, XLogP of 3.00, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4-difluoro-6-(2-methoxyethoxy)heptan-3-yl]-1-methyl-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 139566256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).