N-[[1-(3,3,4,4,4-pentafluorobutyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]acetamide

C12H17F5N2O — CID 50962805

IUPACN-[[1-(3,3,4,4,4-pentafluorobutyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]acetamide
SMILESCC(=O)NCC1=CCCN(CCC(F)(F)C(F)(F)F)C1
InChIInChI=1S/C12H17F5N2O/c1-9(20)18-7-10-3-2-5-19(8-10)6-4-11(13,14)12(15,16)17/h3H,2,4-8H2,1H3,(H,18,20)
InChIKeyGCUHWEYOOTYFBB-UHFFFAOYSA-N
MW300.27 g/mol
LogP2.34
Rot. Bonds5

About N-[[1-(3,3,4,4,4-pentafluorobutyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]acetamide

N-[[1-(3,3,4,4,4-pentafluorobutyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]acetamide (PubChem CID 50962805) has the molecular formula C12H17F5N2O and a molecular weight of 300.27 g/mol. Its IUPAC name is N-[[1-(3,3,4,4,4-pentafluorobutyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[1-(3,3,4,4,4-pentafluorobutyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]acetamide
PubChem CID50962805
Molecular FormulaC12H17F5N2O
Molecular Weight300.27 g/mol
Exact Mass300.13
IUPAC NameN-[[1-(3,3,4,4,4-pentafluorobutyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]acetamide
SMILESCC(=O)NCC1=CCCN(CCC(F)(F)C(F)(F)F)C1
InChIInChI=1S/C12H17F5N2O/c1-9(20)18-7-10-3-2-5-19(8-10)6-4-11(13,14)12(15,16)17/h3H,2,4-8H2,1H3,(H,18,20)
InChIKeyGCUHWEYOOTYFBB-UHFFFAOYSA-N
XLogP2.34
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(3,3,4,4,4-pentafluorobutyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]acetamide?
The IUPAC name of N-[[1-(3,3,4,4,4-pentafluorobutyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]acetamide (CID 50962805) is N-[[1-(3,3,4,4,4-pentafluorobutyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[1-(3,3,4,4,4-pentafluorobutyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]acetamide?
The canonical SMILES for N-[[1-(3,3,4,4,4-pentafluorobutyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]acetamide is CC(=O)NCC1=CCCN(CCC(F)(F)C(F)(F)F)C1.
What is the InChIKey of N-[[1-(3,3,4,4,4-pentafluorobutyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]acetamide?
The InChIKey is GCUHWEYOOTYFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F5N2O/c1-9(20)18-7-10-3-2-5-19(8-10)6-4-11(13,14)12(15,16)17/h3H,2,4-8H2,1H3,(H,18,20).
What are the key properties of N-[[1-(3,3,4,4,4-pentafluorobutyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]acetamide?
N-[[1-(3,3,4,4,4-pentafluorobutyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]acetamide has a molecular weight of 300.27 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3,3,4,4,4-pentafluorobutyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]acetamide is sourced from PubChem (CID 50962805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).